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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 15 November 2022

483

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Theoretical and Computational Chemistry

Working Paper

Improving De Novo Molecular Design with Curriculum Learning

Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 2 posted 14 February 2022

1,286

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Biological and Medicinal Chemistry

Working Paper

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

Zachary Fralish, Ashley Chen, Paul Skaluba, Daniel Reker

Version 1 posted 11 April 2023

838

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Theoretical and Computational Chemistry

Working Paper

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Jenke Scheen, Mark Mackey, Julien Michel

Version 2 posted 05 August 2022

649

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Biological and Medicinal Chemistry

Working Paper

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Alberto Gil-Pichardo, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo

Version 2 posted 21 August 2023

264

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Theoretical and Computational Chemistry

Working Paper

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

Emma Tysinger, Brajesh Rai, Anton Sinitskiy

Version 1 posted 19 December 2022

384

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Theoretical and Computational Chemistry

Working Paper

Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach

Piero Procacci

Version 1 posted 22 February 2022

335

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Physical Chemistry

Review

Hydrogen bond donors in drug design

Peter Kenny

Version 1 posted 28 June 2022

7,955

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Biological and Medicinal Chemistry

Review

Recent advances in studying Toll-like receptors with the use of computational methods

Maria Bzówka, Weronika Bagrowska, Artur Góra

Version 3 posted 14 March 2023

159

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Theoretical and Computational Chemistry

Working Paper

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Konstantinos Kalamatianos

Version 1 posted 24 March 2021

638

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Refine Search

75 results in Drug Design in Keywords: Drug Design

Ringtail: a Python tool for efficient management and storage of virtual screening results

Improving De Novo Molecular Design with Curriculum Learning

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach

Hydrogen bond donors in drug design

Recent advances in studying Toll-like receptors with the use of computational methods

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

75 results in Keywords: Drug Design