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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

283

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Theoretical and Computational Chemistry

Working Paper

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Andrius Bernatavicius, Martin Šícho, Antonius Janssen, Alan Kai Hassen, Mike Preuss, Gerard van Westen

Version 2 posted 18 April 2024

933

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Theoretical and Computational Chemistry

Working Paper

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

890

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Theoretical and Computational Chemistry

Working Paper

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti

Version 2 posted 23 July 2024

317

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Theoretical and Computational Chemistry

Working Paper

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Martin Sicho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J.M. Béquignon, Gerard J.P. van Westen

Version 2 posted 17 March 2023

597

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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

476

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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

650

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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

443

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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

501

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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

767

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Refine Search

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

SmilesFormer: Language Model for Molecular Design

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

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

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

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

UnCorrupt SMILES: a novel approach to de novo design

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

15 results in Keywords: de novo drug design