DOCKSTRING: easy molecular docking yields better benchmarks for ligand
design

DOCKSTRING: easy molecular docking yields better benchmarks for ligand design

29 October 2021

Miguel García-Ortegón

José Miguel Hernández-Lobato

Papers citing "DOCKSTRING: easy molecular docking yields better benchmarks for ligand design"

10 / 10 papers shown

Title
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 57 1 0 08 Mar 2025
Batched Bayesian optimization by maximizing the probability of including the optimum Jenna C. Fromer Runzhong Wang Mrunali Manjrekar Austin Tripp José Miguel Hernández-Lobato Connor W. Coley 39 0 0 08 Oct 2024
Pareto Optimization to Accelerate Multi-Objective Virtual Screening Jenna C. Fromer David E. Graff Connor W. Coley 23 7 0 16 Oct 2023
Computational modeling of semantic change Nina Tahmasebi Haim Dubossarsky 26 6 0 13 Apr 2023
Self-focusing virtual screening with active design space pruning David E. Graff Matteo Aldeghi Joseph A. Morrone K. E. Jordan Edward O. Pyzer-Knapp Connor W. Coley 22 24 0 03 May 2022
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 73 139 0 13 Dec 2020
A deep-learning view of chemical space designed to facilitate drug discovery P. Maragakis Hunter M. Nisonoff B. Cole D. Shaw 19 28 0 07 Feb 2020
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 167 628 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 154 1,748 0 02 Mar 2017