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

Overview

Journal J Chem Inf Model

Publisher American Chemical Society

Specialties Chemistry
Medical Informatics

Date 2024 Dec 10

PMID 39654129

Authors

Ian Dunn

Somayeh Pirhadi

Yao Wang

Smmrithi Ravindran

Carter Concepcion

David Ryan Koes

Affiliations

Soon will be listed here.

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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