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12 results in Keywords: Computer-aided drug design

Theoretical and Computational Chemistry

Working Paper

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

Jeffrey Mendenhall, Benjamin Brown, Sandeepkumar Kothiwale, Jens Meiler

Version 1 posted 09 April 2020

904

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Theoretical and Computational Chemistry

Working Paper

How to make machine learning scoring functions competitive with FEP

Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin

Version 1 posted 24 June 2024

1,522

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Theoretical and Computational Chemistry

Working Paper

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Ben Cree, Mateusz Bieniek, Siddique Amin, Akane Kawamura, Daniel Cole

Version 1 posted 24 June 2024

309

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Theoretical and Computational Chemistry

Working Paper

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 2 posted 09 May 2023

547

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Theoretical and Computational Chemistry

Working Paper

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

Scott Bembenek

Version 2 posted 16 June 2020

998

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Theoretical and Computational Chemistry

Working Paper

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

530

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Theoretical and Computational Chemistry

Working Paper

Towards the development of machine learning models to predict protein-protein interaction modulators

Bárbara I. Díaz-Eufracio, José L. Medina-Franco

Version 2 posted 20 May 2022

417

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Theoretical and Computational Chemistry

Working Paper

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Thomas Evangelidis, Ilektra-Chara Giassa,, Mario Lovrić

Version 2 posted 27 December 2022

342

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Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version 1 posted 31 October 2022

439

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Biological and Medicinal Chemistry

Review

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 26 September 2022

512

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12 results in Computer-aided drug design in Keywords: Computer-aided drug design

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

How to make machine learning scoring functions competitive with FEP

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Towards the development of machine learning models to predict protein-protein interaction modulators

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

12 results in Keywords: Computer-aided drug design