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Biological and Medicinal Chemistry

Working Paper

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou

Version 1 posted 08 July 2019

798

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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

1,050

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2

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

Kin Meng Wong, Shirley Siu

Version 1 posted 31 January 2020

445

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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

969

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2

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Biological and Medicinal Chemistry

Working Paper

Design of a potent, selective and brain penetrant inhibitor of Wnt-deactivating enzyme Notum by optimization of a crystallographic fragment hit

Nicky Willis, William Mahy, James Sipthorp, Yuguang Zhao, Hannah Woodward, Benjamin Atkinson, Elliott Bayle, Fredrik Svensson, Sarah Frew, Fiona Jeganathan, Amy Monaghan, Stefano Benvegnu, Sarah Jolly, Luca Vecchia, Reinis Ruza, Svend Kjaer, Steven Howell, Ambrosius Snidjers, Magda Bictash, Patricia Salinas, Jean-Paul Vincent, Yvonne Jones, Paul Whiting, Paul Fish

Version 1 posted 16 March 2022

322

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Biological and Medicinal Chemistry

Working Paper

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

Alexander F. Kiefer, Spyridon Bousis, Mostafa M. Hamed, Eleonora Diamanti, Jörg Haupenthal, Anna K. H. Hirsch

Version 1 posted 08 December 2021

196

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1

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

537

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1

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Theoretical and Computational Chemistry

Working Paper

PBCNet：Computing Relative Binding Affinity of Ligands to a Receptor Based on a Pairwise Binding Comparison Network for Lead Optimization

Jie Yu, Zhaojun Li, Geng Chen, Xiangtai Kong, Jie Hu, Dingyan Wang, Duanhua Cao, Yanbei Li, Xiaohong Liu, Gang Wang, Hualiang Jiang, Xutong Li, Xiaomin Luo, Mingyue Zheng

Version 1 posted 24 April 2023

708

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Biological and Medicinal Chemistry

Working Paper

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

Anita K. Nivedha, Mihai Burai-Patrascu, Ophélie Rostaing, Prakash Chukka, Bimaldeep Singh, Matej Janezic, Antoine Moitessier, Nicolas Moitessier, Joshua Pottel

Version 1 posted 01 March 2023

311

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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

273

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Refine Search

33 results in structure-based drug design in Keywords: structure-based drug design

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

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

Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

A Synthetic Antibiotic Scaffold Effective Against Multidrug-Resistant Bacterial Pathogens

Design of a potent, selective and brain penetrant inhibitor of Wnt-deactivating enzyme Notum by optimization of a crystallographic fragment hit

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

PBCNet：Computing Relative Binding Affinity of Ligands to a Receptor Based on a Pairwise Binding Comparison Network for Lead Optimization

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

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

33 results in Keywords: structure-based drug design