Authors: Chen L; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Fan Z; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China.; Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University, No. 393 Huaxia Middle Road, Shanghai, 200031, China., Chang J; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China., Yang R; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.; Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University, No. 393 Huaxia Middle Road, Shanghai, 200031, China., Hou H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Guo H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Zhang Y; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Yang T; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Zhou C; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China., Sui Q; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Chen Z; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Zheng C; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Hao X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China., Zhang K; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China., Cui R; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Zhang Z; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Ma H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Ding Y; Department of Analytical Chemistry, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Zhang N; Department of Analytical Chemistry, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China., Lu X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Luo X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China., Jiang H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China.; Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University, No. 393 Huaxia Middle Road, Shanghai, 200031, China.; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, 1 Sub-lane Xiangshan, Hangzhou, 310024, China., Zhang S; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China. slzhang@simm.ac.cn.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China. slzhang@simm.ac.cn., Zheng M; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China. myzheng@simm.ac.cn.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China. myzheng@simm.ac.cn.; School of Chinese Materia Medica, Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing, 210023, China. myzheng@simm.ac.cn.; Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, ShanghaiTech University, No. 393 Huaxia Middle Road, Shanghai, 200031, China. myzheng@simm.ac.cn.; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, 1 Sub-lane Xiangshan, Hangzhou, 310024, China. myzheng@simm.ac.cn.

Source: Nature communications [Nat Commun] 2023 Jul 14; Vol. 14 (1), pp. 4217. Date of Electronic Publication: 2023 Jul 14.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

Authors: Gim M; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea., Choe J; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea., Baek S; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea., Park J; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea., Lee C; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea., Ju M; LG CNS, AI Research Center, Seoul 07795, Republic of Korea., Lee S; LG AI Research, Seoul 07795, Republic of Korea., Kang J; Department of Computer Science and Engineering, Korea University, Seoul 02841, Republic of Korea.; AIGEN Sciences, Seoul 04778, Republic of Korea.

Source: Bioinformatics (Oxford, England) [Bioinformatics] 2023 Jun 30; Vol. 39 (39 Suppl 1), pp. i448-i457.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 9808944 Publication Model: Print Cited Medium: Internet ISSN: 1367-4811 (Electronic) Linking ISSN: 13674803 NLM ISO Abbreviation: Bioinformatics Subsets: MEDLINE

Authors: Yang F; School of Information Science and Electrical Engineering, Shandong Jiaotong University, Jinan 250357, China., Wang Y; School of Information Science and Electrical Engineering, Shandong Jiaotong University, Jinan 250357, China.; School of Aeronautics, Shandong Jiaotong University, Jinan 250357, China., Yan D; School of Information Science and Electrical Engineering, Shandong Jiaotong University, Jinan 250357, China.; School of Science, Shandong Jiaotong University, Jinan 250357, China., Liu Z; School of Information Science and Electrical Engineering, Shandong Jiaotong University, Jinan 250357, China., Wei B; Center for Medical Artificial Intelligence, Shandong University of Traditional Chinese Medicine, Qingdao 266112, China., Chen J; School of Science, Shandong Jiaotong University, Jinan 250357, China., He W; School of Aeronautics, Shandong Jiaotong University, Jinan 250357, China.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jun 15; Vol. 28 (12). Date of Electronic Publication: 2023 Jun 15.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Nakata S; Graduate School of System Informatics, Kobe University, Kobe, Japan. shuyanakata@gmail.com., Mori Y; Graduate School of System Informatics, Kobe University, Kobe, Japan. ymori@landscape.kobe-u.ac.jp., Tanaka S; Graduate School of System Informatics, Kobe University, Kobe, Japan. tanaka2@kobe-u.ac.jp.

Source: BMC bioinformatics [BMC Bioinformatics] 2023 Jun 05; Vol. 24 (1), pp. 233. Date of Electronic Publication: 2023 Jun 05.

Publication Type: Journal Article

Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105 (Electronic) Linking ISSN: 14712105 NLM ISO Abbreviation: BMC Bioinformatics Subsets: MEDLINE

Authors: Gaur AS; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India.; Centre for Molecular Modeling, CSIR-Indian Institute of Chemical Technology, Hyderabad, 500007, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India., John L; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India.; Centre for Molecular Modeling, CSIR-Indian Institute of Chemical Technology, Hyderabad, 500007, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India., Kumar N; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India., Vivek MR; Centre for Molecular Modeling, CSIR-Indian Institute of Chemical Technology, Hyderabad, 500007, India., Nagamani S; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India., Mahanta HJ; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India., Sastry GN; Advanced Computation and Data Sciences Division, CSIR -North East Institute of Science and Technology, Jorhat, 785006, India. gnsastry@gmail.com.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India. gnsastry@gmail.com.

Source: Molecular diversity [Mol Divers] 2023 Jun; Vol. 27 (3), pp. 1459-1468. Date of Electronic Publication: 2022 Aug 04.

Publication Type: Journal Article

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

Authors: Wang Y; Biotherapeutic and Medicinal Sciences, Biogen, 225 Binney Street, Cambridge, MA 02142, USA., Zhao H; College of Agriculture and Life Sciences, Cornell University, Ithaca, NY 14850, USA., Sciabola S; Biotherapeutic and Medicinal Sciences, Biogen, 225 Binney Street, Cambridge, MA 02142, USA., Wang W; Computer Science, Texas A&M University-Corpus Christi, 6300 Ocean Dr, Corpus Christi, TX 78412, USA.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 May 30; Vol. 28 (11). Date of Electronic Publication: 2023 May 30.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Bassani D; Pharmaceutical Research & Early Development, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., 4070 Basel, Switzerland.; Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Via Marzolo 5, 35131 Padova, Italy., Moro S; Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, Via Marzolo 5, 35131 Padova, Italy.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 May 05; Vol. 28 (9). Date of Electronic Publication: 2023 May 05.

Publication Type: Journal Article; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Dorahy G; Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, Sydney, NSW 2006, Australia.; Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia., Chen JZ; Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, Sydney, NSW 2006, Australia.; Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia., Balle T; Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, Sydney, NSW 2006, Australia.; Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jan 30; Vol. 28 (3). Date of Electronic Publication: 2023 Jan 30.

Publication Type: Journal Article; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Wang L; School of Science, Shandong Jiaotong University, Jinan 250357, China., Wang Y; School of Science, Shandong Jiaotong University, Jinan 250357, China., Yu Y; School of Science, Shandong Jiaotong University, Jinan 250357, China., Liu D; School of Science, Shandong Jiaotong University, Jinan 250357, China., Zhao J; School of Science, Shandong Jiaotong University, Jinan 250357, China., Zhang L; School of Science, Shandong Jiaotong University, Jinan 250357, China.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 Mar 12; Vol. 28 (6). Date of Electronic Publication: 2023 Mar 12.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Li S; School of Computer Science and Technology, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China., Yuan L; School of Computer Science and Technology, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China., Ma Y; School of Computer Science and Technology, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China., Liu Y; School of Computer Science and Technology, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China.

Source: Mathematical biosciences and engineering : MBE [Math Biosci Eng] 2023 Feb 20; Vol. 20 (5), pp. 7721-7737.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: American Institute of Mathematical Sciences;; _b Beihang University Country of Publication: United States NLM ID: 101197794 Publication Model: Print Cited Medium: Internet ISSN: 1551-0018 (Electronic) Linking ISSN: 15471063 NLM ISO Abbreviation: Math Biosci Eng Subsets: MEDLINE

Authors: Lungu CN; Department of Surgery, Emergency Country Clinical Hospital, 800010 Galati, Romania.; Faculty of Chemistry, Alexandru Ioan Cuza University of Iasi, 11 Carol 1st Bvd, 700506 Iasi, Romania.; Department of Morphological and Functional Science, University of Medicine and Pharmacy, Dunarea de Jos, 800017 Galati, Romania., Mangalagiu V; Faculty of Chemistry, Alexandru Ioan Cuza University of Iasi, 11 Carol 1st Bvd, 700506 Iasi, Romania.; Faculty of Food Engineering, Stefan cel Mare University of Suceava, 13 Universitatii Str., 720229 Suceava, Romania., Mangalagiu II; Faculty of Chemistry, Alexandru Ioan Cuza University of Iasi, 11 Carol 1st Bvd, 700506 Iasi, Romania.; Institute of Interdisciplinary Research-CERNESIM Centre, Alexandru Ioan Cuza University of Iasi, 11 Carol I, 700506 Iasi, Romania., Mehedinti MC; Faculty of Chemistry, Alexandru Ioan Cuza University of Iasi, 11 Carol 1st Bvd, 700506 Iasi, Romania.; Department of Morphological and Functional Science, University of Medicine and Pharmacy, Dunarea de Jos, 800017 Galati, Romania.

Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jan 20; Vol. 28 (3). Date of Electronic Publication: 2023 Jan 20.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Authors: Liu S; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China.; Laboratory of Cancer Genomics, Division of Cellular and Molecular Research, National Cancer Centre Singapore, Singapore 169610, Singapore., Chen L; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Zhang Y; College of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, China.; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Alibaba-Zhejiang University Joint Research Center of Future Digital Healthcare, Hangzhou 330110, China., Zhou Y; State Key Laboratory for Diagnosis and Treatment of Infectious Disease, Collaborative Innovation Center for Diagnosis and Treatment of Infectious Diseases, Zhejiang Provincial Key Laboratory for Drug Clinical Research and Evaluation, The First Affiliated Hospital, Zhejiang University, Hangzhou, 310000, China., He Y; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Chen Z; College of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, China.; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Alibaba-Zhejiang University Joint Research Center of Future Digital Healthcare, Hangzhou 330110, China., Qi S; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Zhu J; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Chen X; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Zhang H; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Luo Y; College of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, China.; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Alibaba-Zhejiang University Joint Research Center of Future Digital Healthcare, Hangzhou 330110, China., Qiu Y; State Key Laboratory for Diagnosis and Treatment of Infectious Disease, Collaborative Innovation Center for Diagnosis and Treatment of Infectious Diseases, Zhejiang Provincial Key Laboratory for Drug Clinical Research and Evaluation, The First Affiliated Hospital, Zhejiang University, Hangzhou, 310000, China., Tao L; Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China., Zhu F; College of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, China.; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Alibaba-Zhejiang University Joint Research Center of Future Digital Healthcare, Hangzhou 330110, China.

Source: Nucleic acids research [Nucleic Acids Res] 2023 Jan 06; Vol. 51 (D1), pp. D1333-D1344.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 0411011 Publication Model: Print Cited Medium: Internet ISSN: 1362-4962 (Electronic) Linking ISSN: 03051048 NLM ISO Abbreviation: Nucleic Acids Res Subsets: MEDLINE

Authors: Monteiro NRC; University of Coimbra, Centre for Informatics and Systems of the University of Coimbra, Department of Informatics Engineering, Coimbra, Portugal. Electronic address: nelsonrcm@dei.uc.pt., Pereira TO; University of Coimbra, Centre for Informatics and Systems of the University of Coimbra, Department of Informatics Engineering, Coimbra, Portugal. Electronic address: top@dei.uc.pt., Machado ACD; University of Coimbra, Centre for Informatics and Systems of the University of Coimbra, Department of Informatics Engineering, Coimbra, Portugal. Electronic address: uc2017262670@student.uc.pt., Oliveira JL; IEETA, Department of Electronics, Telecommunications and Informatics, University of Aveiro, Aveiro, Portugal. Electronic address: jlo@ua.pt., Abbasi M; University of Coimbra, Centre for Informatics and Systems of the University of Coimbra, Department of Informatics Engineering, Coimbra, Portugal; Polytechnic Institute of Coimbra, Applied Research Institute, Coimbra, Portugal. Electronic address: maryam@dei.uc.pt., Arrais JP; University of Coimbra, Centre for Informatics and Systems of the University of Coimbra, Department of Informatics Engineering, Coimbra, Portugal. Electronic address: jpa@dei.uc.pt.

Source: Computers in biology and medicine [Comput Biol Med] 2023 Sep; Vol. 164, pp. 107285. Date of Electronic Publication: 2023 Jul 31.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1250250 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0534 (Electronic) Linking ISSN: 00104825 NLM ISO Abbreviation: Comput Biol Med Subsets: MEDLINE

MeSH Terms: Drug Design* , Drug Discovery*, Feedback ; Algorithms ; Software

Authors: Bjerrum EJ; Odyssey Therapeutics, Cambridge, MA, USA. esben@odysseytx.com., Margreitter C; Odyssey Therapeutics, Cambridge, MA, USA., Blaschke T; Odyssey Therapeutics, Cambridge, MA, USA., Kolarova S; Odyssey Therapeutics, Cambridge, MA, USA., de Castro RL; Odyssey Therapeutics, Cambridge, MA, USA.; Department of Physics and Department of Chemistry, King's College, London, UK.

Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2023 Aug; Vol. 37 (8), pp. 373-394. Date of Electronic Publication: 2023 Jun 17.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE

MeSH Terms: Neural Networks, Computer* , Drug Design*, Reproducibility of Results ; Drug Discovery/methods

Authors: Niu Y; Weifang University of Science and Technology, Weifang 262700, China. Electronic address: niuyzh329@sdut.edu.cn., Lin P; Weifang University of Science and Technology, Weifang 262700, China; Institute of Modern Physics, Chinese Academy of Science, Lanzhou 730000, China. Electronic address: linping07@mails.ucas.ac.cn.

Source: Drug discovery today [Drug Discov Today] 2023 Aug; Vol. 28 (8), pp. 103665. Date of Electronic Publication: 2023 Jun 09.

Publication Type: Journal Article; Review; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Elsevier Science Ltd. Country of Publication: England NLM ID: 9604391 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-5832 (Electronic) Linking ISSN: 13596446 NLM ISO Abbreviation: Drug Discov Today Subsets: MEDLINE

MeSH Terms: Drug Design* , Alzheimer Disease*/drug therapy , Alzheimer Disease*/metabolism, Humans ; Computer-Aided Design

Authors: Kobauri P; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747, AG Groningen, The Netherlands., Dekker FJ; Chemical and Pharmaceutical Biology, Groningen Research Institute of Pharmacy, University of Groningen, A. Deusinglaan 1, 9713, AV Groningen, The Netherlands., Szymanski W; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747, AG Groningen, The Netherlands.; Department of Radiology, Medical Imaging Center, University of Groningen, University Medical Center Groningen, Hanzeplein 1, 9713, GZ Groningen, The Netherlands., Feringa BL; Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747, AG Groningen, The Netherlands.

Source: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2023 Jul 24; Vol. 62 (30), pp. e202300681. Date of Electronic Publication: 2023 May 04.

Publication Type: Journal Article; Review; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 0370543 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3773 (Electronic) Linking ISSN: 14337851 NLM ISO Abbreviation: Angew Chem Int Ed Engl Subsets: MEDLINE

MeSH Terms: Drug Design* , Chemistry, Pharmaceutical*, Ligands

Authors: Zsidó BZ; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary., Bayarsaikhan B; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary., Börzsei R; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary., Szél V; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary., Mohos V; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary., Hetényi C; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary.

Source: International journal of molecular sciences [Int J Mol Sci] 2023 Jul 22; Vol. 24 (14). Date of Electronic Publication: 2023 Jul 22.

Publication Type: Journal Article; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

MeSH Terms: Water*/chemistry , Drug Design*, Protein Binding ; Ligands ; Thermodynamics

Authors: Yang M; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Department of Medicinal Chemistry, Beijing Key Laboratory of Active Substances Discovery and Druggability Evaluation, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, China., Sun H; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, China., Liu X; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, China., Xue X; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, China., Deng Y; CarbonSilicon AI Technology Co., Ltd., China., Wang X; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Department of Medicinal Chemistry, Beijing Key Laboratory of Active Substances Discovery and Druggability Evaluation, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100050, China.

Source: Briefings in bioinformatics [Brief Bioinform] 2023 Jul 20; Vol. 24 (4).

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN: 1477-4054 (Electronic) Linking ISSN: 14675463 NLM ISO Abbreviation: Brief Bioinform Subsets: MEDLINE

MeSH Terms: Drug Design* , Drug Discovery*, Learning ; Neural Networks, Computer ; Receptor Protein-Tyrosine Kinases

Authors: Barazorda-Ccahuana HL; Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Peru., Goyzueta-Mamani LD; Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Peru.; Sustainable Innovative Biomaterials Department, Le Qara Research Center, Arequipa, Peru., Candia Puma MA; Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Peru.; Universidad Católica de Santa María, Facultad de Ciencias Farmacéuticas, Bioquímicas y Biotecnológicas, Arequipa, Peru., Simões de Freitas C; Universidade Federal de Minas Gerais, Programa de Pós-Graduação em Ciências da Saúde: Infectologia e Medicina Tropical, Faculdade de Medicina, Belo Horizonte, Minas Gerais, Brazil., de Sousa Vieria Tavares G; Universidade Federal de Minas Gerais, Programa de Pós-Graduação em Ciências da Saúde: Infectologia e Medicina Tropical, Faculdade de Medicina, Belo Horizonte, Minas Gerais, Brazil., Pagliara Lage D; Universidade Federal de Minas Gerais, Programa de Pós-Graduação em Ciências da Saúde: Infectologia e Medicina Tropical, Faculdade de Medicina, Belo Horizonte, Minas Gerais, Brazil., Ferraz Coelho EA; Universidade Federal de Minas Gerais, Programa de Pós-Graduação em Ciências da Saúde: Infectologia e Medicina Tropical, Faculdade de Medicina, Belo Horizonte, Minas Gerais, Brazil.; Universidade Federal de Minas Gerais, Departamento de Patologia Clínica, COLTEC, Belo Horizonte, Minas Gerais, Brazil., Chávez-Fumagalli MA; Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Peru.

Source: F1000Research [F1000Res] 2023 Jul 13; Vol. 12, pp. 93. Date of Electronic Publication: 2023 Jul 13 (Print Publication: 2023).

Publication Type: Journal Article

Journal Info: Publisher: F1000 Research Ltd Country of Publication: England NLM ID: 101594320 Publication Model: eCollection Cited Medium: Internet ISSN: 2046-1402 (Electronic) Linking ISSN: 20461402 NLM ISO Abbreviation: F1000Res Subsets: MEDLINE

MeSH Terms: Biological Products*/pharmacology , Drug Design* , Leishmania*/metabolism , Leishmaniasis*/drug therapy, Humans ; Arginase/metabolism ; Arginase/pharmacology ; Arginase/therapeutic use ; Molecular Docking Simulation

Authors: Manevski N; Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, 4070 Basel, Switzerland., Umehara K; Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, 4070 Basel, Switzerland., Parrott N; Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, 4070 Basel, Switzerland.

Source: Molecular pharmaceutics [Mol Pharm] 2023 Jul 03; Vol. 20 (7), pp. 3438-3459. Date of Electronic Publication: 2023 May 26.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101197791 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1543-8392 (Electronic) Linking ISSN: 15438384 NLM ISO Abbreviation: Mol Pharm Subsets: MEDLINE

MeSH Terms: Hepatocytes*/metabolism , Drug Design*, Mice ; Animals ; Metabolic Clearance Rate ; Prospective Studies ; Microsomes, Liver/metabolism ; Models, Biological ; Pharmaceutical Preparations/metabolism ; Liver/metabolism