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Theoretical and Computational Chemistry

Working Paper

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

Rituparno Chowdhury, Venkata Sai Sreyas Adury, Amal Vijay, Reman K. Singh, Arnab Mukherjee

Version 1 posted 18 May 2020

1,029

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2

Citations

Analytical Chemistry

Working Paper

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen

Version 2 posted 08 June 2021

1,039

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Theoretical and Computational Chemistry

Working Paper

Individual & Collective Human Intelligence in Drug Design: Evaluating the Search Strategy

Giovanni Cincilla, Simone Masoni, Jascha Blobel

Version 2 posted 18 March 2021

617

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Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Version 3 posted 23 October 2020

671

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Theoretical and Computational Chemistry

Working Paper

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang

Version 1 posted 07 December 2021

733

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Biological and Medicinal Chemistry

Working Paper

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Mohamed Abd Elaleem

Version 2 posted 13 October 2022

404

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Theoretical and Computational Chemistry

Working Paper

A Molecular Assays Simulator to Unravel Predictors Hacking in goal-directed molecular generations

Joseph-André Turk, Philippe Gendreau, Nicolas Drizard, Yann Gaston-Mathé

Version 1 posted 13 June 2022

404

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1

Citations

Theoretical and Computational Chemistry

Working Paper

SmilesFormer: Language Model for Molecular Design

Joshua Owoyemi, Nazim Medzhidov

Version 1 posted 03 May 2023

178

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Theoretical and Computational Chemistry

Working Paper

Tree-Invent: A novel molecular generative model constrained with topological tree

Mingyuan Xu, HongMing Chen

Version 1 posted 29 March 2023

406

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Biological and Medicinal Chemistry

Review

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne

Version 2 posted 30 August 2023

450

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14 results in de novo drug design in Keywords: de novo drug design

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Individual & Collective Human Intelligence in Drug Design: Evaluating the Search Strategy

Assessing Methods and Obstacles in Chemical Space Exploration

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

A Molecular Assays Simulator to Unravel Predictors Hacking in goal-directed molecular generations

SmilesFormer: Language Model for Molecular Design

Tree-Invent: A novel molecular generative model constrained with topological tree

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

14 results in Keywords: de novo drug design