School of cheminformatics in Latin America

被引:2
作者
Gonzalez-Ponce, Karla [1 ]
Andrade, Carolina Horta [2 ]
Hunter, Fiona [3 ]
Kirchmair, Johannes [4 ]
Martinez-Mayorga, Karina [1 ,5 ]
Medina-Franco, Jose L. [6 ]
Rarey, Matthias [7 ]
Tropsha, Alexander [8 ]
Varnek, Alexandre [9 ]
Zdrazil, Barbara [3 ]
机构
[1] Univ Nacl Autonoma Mexico, Inst Chem, Campus Merida,Km 4-5, Ucu, Yucatan, Mexico
[2] Univ Fed Goias, Fac Farm, LabMol Lab Mol Modeling & Drug Design, Goiania, GO, Brazil
[3] European Bioinformat Inst EMBL EBI, European Mol Biol Lab, Wellcome Genome Campus, Hinxton CB10 1SD, Cambs, England
[4] Univ Vienna, Dept Pharmaceut Sci, Div Pharmaceut Chem, Josef Holaubek Pl 2,2D 303, A-1090 Vienna, Austria
[5] Univ Nacl Autonoma Mexico, Inst Appl Math & Syst, Merida Res Unit, Merida, Yucatan, Mexico
[6] Univ Nacl Autonoma Mexico, Sch Chem, Dept Pharm, DIFACQUIM Res Grp, Ave Univ 3000, Mexico City 04510, Mexico
[7] Univ Hamburg, ZBH Ctr Bioinformat, Bundesstr 43, D-20146 Hamburg, Germany
[8] Univ N Carolina, UNC Eshelman Sch Pharm, Mol Modeling Lab, Chapel Hill, NC 27599 USA
[9] Univ Strasbourg, Lab Infochim, CNRS, UMR 7177, 4 Rue B Pascal, F-67000 Strasbourg, France
关键词
Exploratory data analysis; Chemography; On-demand compound catalogs; Natural products; ChEMBL; Zika; Computational toxicology; Latin America; Cheminformatics; DRUG; CHEMOGRAPHY; QSAR;
D O I
10.1186/s13321-023-00758-0
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24-25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speakers from academia, big pharma, and public research institutions. One thousand one hundred eighty-one students and academics from seventy-nine countries registered for the meeting. As part of the meeting, advances in enumeration and visualization of chemical space, applications in natural product-based drug discovery, drug discovery for neglected diseases, toxicity prediction, and general guidelines for data analysis were discussed. Experts from ChEMBL presented a workshop on how to use the resources of this major compounds database used in cheminformatics. The school also included a round table with editors of cheminformatics journals. The full program of the meeting and the recordings of the sessions are publicly available at https://www.youtube.com/@SchoolChemInfLA/featured.
引用
收藏
页数:8
相关论文
共 26 条
[1]   BIOFACQUIM: A Mexican Compound Database of Natural Products [J].
Angelica Pilon-Jimenez, B. ;
Saldivar-Gonzalez, Fernanda, I ;
Diaz-Eufracio, Barbara, I ;
Medina-Franco, Jose L. .
BIOMOLECULES, 2019, 9 (01)
[2]   Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds [J].
Bajorath, Juergen ;
Chavez-Hernandez, Ana L. L. ;
Duran-Frigola, Miquel ;
Fernandez-de Gortari, Eli ;
Gasteiger, Johann ;
Lopez-Lopez, Edgar ;
Maggiora, Gerald M. M. ;
Medina-Franco, Jose L. ;
Mendez-Lucio, Oscar ;
Mestres, Jordi ;
Miranda-Quintana, Ramon Alain ;
Oprea, Tudor I. I. ;
Plisson, Fabien ;
Prieto-Martinez, Fernando D. D. ;
Rodriguez-Perez, Raquel ;
Rondon-Villarreal, Paola ;
Saldivar-Gonzalez, Fernanda I. I. ;
Sanchez-Cruz, Norberto ;
Valli, Marilia .
JOURNAL OF CHEMINFORMATICS, 2022, 14 (01)
[3]   Topological Similarity Search in Large Combinatorial Fragment Spaces [J].
Bellmann, Louis ;
Penner, Patrick ;
Rarey, Matthias .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (01) :238-251
[4]   Tuning hERG Out: Antitarget QSAR Models for Drug Development [J].
Braga, Rodolpho C. ;
Alves, Vinicius M. ;
Silva, Meryck F. B. ;
Muratov, Eugene ;
Fourches, Denis ;
Tropsha, Alexander ;
Andrade, Carolina H. .
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2014, 14 (11) :1399-1415
[5]   Cheminformatics in Natural Product-Based Drug Discovery [J].
Chen, Ya ;
Kirchmair, Johannes .
MOLECULAR INFORMATICS, 2020, 39 (12)
[6]   NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules [J].
Chen, Ya ;
Stork, Conrad ;
Hirte, Steffen ;
Kirchmair, Johannes .
BIOMOLECULES, 2019, 9 (02)
[7]   Deja vu: Stimulating open drug discovery for SARS-CoV-2 [J].
Ekins, Sean ;
Mottin, Melina ;
Ramos, Paulo R. P. S. ;
Sousa, Bruna K. P. ;
Junior Neves, Bruno ;
Foil, Daniel H. ;
Zorn, Kimberley M. ;
Braga, Rodolpho C. ;
Coffee, Megan ;
Southan, Christopher ;
Puhl, Ana C. ;
Andrade, Carolina Horta .
DRUG DISCOVERY TODAY, 2020, 25 (05) :928-941
[8]   OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery [J].
Ekins, Sean ;
Perryman, Alexander L. ;
Andrade, Carolina Horta .
PLOS NEGLECTED TROPICAL DISEASES, 2016, 10 (10)
[9]  
Ekins Sean, 2016, F1000Res, V5, P150, DOI 10.12688/f1000research.8013.1
[10]   SuperNatural 3.0-a database of natural products and natural product-based derivatives [J].
Gallo, Kathleen ;
Kemmler, Emanuel ;
Goede, Andrean ;
Becker, Finnja ;
Dunkel, Mathias ;
Preissner, Robert ;
Banerjee, Priyanka .
NUCLEIC ACIDS RESEARCH, 2023, 51 (D1) :D654-D659