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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

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

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

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

1,030

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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

1,040

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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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Theoretical and Computational Chemistry

Working Paper

SmilesFormer: Language Model for Molecular Design

Joshua Owoyemi, Nazim Medzhidov

Version 1 posted 03 May 2023

180

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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

452

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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

442

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Refine Search

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

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

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

Assessing Methods and Obstacles in Chemical Space Exploration

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

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

SmilesFormer: Language Model for Molecular Design

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

UnCorrupt SMILES: a novel approach to de novo design

14 results in Keywords: De novo drug design