CACHE Challenge #1: Docking with GNINA Is All You Need

IF 5.6 2区化学 Q1 CHEMISTRY, MEDICINAL

Journal of Chemical Information and Modeling Pub Date : 2024-12-09 DOI:10.1021/acs.jcim.4c0142910.1021/acs.jcim.4c01429

Ian Dunn*, Somayeh Pirhadi, Yao Wang, Smmrithi Ravindran, Carter Concepcion and David Ryan Koes*,

引用次数: 0

Abstract

We describe our winning submission to the first Critical Assessment of Computational Hit-Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a diverse array of structure-based methods to identify hits to a target with no known ligands. We utilized two methods, pharmacophore search and molecular docking, to identify our initial hit list and compounds for the hit expansion phase. Unlike many other participants, we limited ourselves to using docking scores in identifying and ranking hits. Our resulting best hit series tied for first place when evaluated by a panel of expert judges. Here, we report our top-performing open-source workflow and results.

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来源期刊

Journal of Chemical Information and Modeling 化学-化学综合

CiteScore

9.80

自引率

10.70%

发文量

529

审稿时长

1.4 months

期刊介绍： The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.