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Theoretical and Computational Chemistry

Working Paper

Condensing Molecular Docking CNNs via Knowledge Distillation

Andrew McNutt, Yanjing Li, Paul Francoeur, David Koes

Version 1 posted 29 March 2024

336

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Theoretical and Computational Chemistry

Working Paper

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 05 July 2023

264

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Biological and Medicinal Chemistry

Working Paper

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier

Version 1 posted 12 February 2024

248

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Biological and Medicinal Chemistry

Working Paper

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy

Version 1 posted 04 October 2023

333

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1

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Theoretical and Computational Chemistry

Working Paper

Deep interactome learning for de novo drug design

Kenneth Atz, Leandro Cotos Muñoz, Clemens Isert, Maria Håkansson, Dorota Focht, David F. Nippa, Mattis Hilleke, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

Version 1 posted 19 September 2023

1,055

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2

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Theoretical and Computational Chemistry

Working Paper

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Haoyang Liu, Yifei Qin, Zhangming Niu, Mingyuan Xu, Jiaqiang Wu, Xianglu Xiao, Jinping Lei, Ting Ran, Hongming Chen

Version 3 posted 14 August 2024

526

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Biological and Medicinal Chemistry

Working Paper

Structure-Based Optimization and Biological Evaluation of SARS-CoV-2 3CLpro Covalent Inhibitors

Guanyu Wang, Julia Stille, Richard Boulon, Christopher Hennecker, Xiaocong Zhang, Nicole Blaine, Steven Laplante, Anthony Mittermaier, Nicolas Moitessier

Version 1 posted 18 September 2024

113

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Theoretical and Computational Chemistry

Working Paper

Characterizing Discrete Binding Conformations of T4 L99A via Markov State Modeling

Chris Zhang, Meghan Osato, David Mobley

Version 1 posted 11 March 2024

242

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Biological and Medicinal Chemistry

Working Paper

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

Mingyuan Xu, Ting Ran, Hongming Chen

Version 1 posted 30 December 2020

1,041

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2

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Biological and Medicinal Chemistry

Working Paper

A Synthetic Antibiotic Scaffold Effective Against Multidrug-Resistant Bacterial Pathogens

Matthew Mitcheltree, Amarnath Pisipati, Egor A. Syroegin, Katherine J. Silvestre, Dorota Klepacki, Jeremy Mason, Daniel W. Terwilliger, Giambattista Testolin, Aditya R. Pote, Kelvin J. Y. Wu, Richard Porter Ladley, Kelly Chatman, Alexander S. Mankin, Yury S. Polikanov, Andrew G. Myers

Version 1 posted 30 March 2021

939

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2

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Refine Search

33 results in Structure-Based Drug Design in Keywords: Structure-Based Drug Design

Condensing Molecular Docking CNNs via Knowledge Distillation

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Deep interactome learning for de novo drug design

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Structure-Based Optimization and Biological Evaluation of SARS-CoV-2 3CLpro Covalent Inhibitors

Characterizing Discrete Binding Conformations of T4 L99A via Markov State Modeling

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

A Synthetic Antibiotic Scaffold Effective Against Multidrug-Resistant Bacterial Pathogens

33 results in Keywords: Structure-Based Drug Design