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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

1,045

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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

1,031

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2

Citations

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

672

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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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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

409

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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

734

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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

406

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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

181

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Biological and Medicinal Chemistry

Working Paper

UnCorrupt SMILES: a novel approach to de novo design

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

Version 2 posted 14 November 2022

443

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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

407

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14 results in De Novo Drug Design in Keywords: De Novo Drug Design

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

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

Assessing Methods and Obstacles in Chemical Space Exploration

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

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

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

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

SmilesFormer: Language Model for Molecular Design

UnCorrupt SMILES: a novel approach to de novo design

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

14 results in Keywords: De Novo Drug Design