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13 results in Keywords: Lead Optimization

Biological and Medicinal Chemistry

Working Paper

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Mary Pitman, David Hahn, Gary Tresadern, David Mobley

Version 1 posted 02 December 2022

753

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Theoretical and Computational Chemistry

Working Paper

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Version 1 posted 05 September 2019

894

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,786

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Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

3,731

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Citations

Theoretical and Computational Chemistry

Working Paper

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Shuangjia Zheng, Zengrong Lei, Haitao Ai, Hongming Chen, Daiguo Deng, Yuedong Yang

Version 1 posted 28 September 2020

1,353

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Theoretical and Computational Chemistry

Working Paper

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 02 February 2023

316

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Biological and Medicinal Chemistry

Working Paper

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

Sayan Mondal, Gary Tresadern, Jeremy Greenwood, Byungchan Kim, Joe Kaus, Matt Wirtala, Thomas Steinbrecher, Lingle Wang, Craig Masse, Ramy Farid, Robert Abel

Version 1 posted 15 November 2019

2,440

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Citations

Theoretical and Computational Chemistry

Working Paper

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, Françoise Gellibert, Yann Gaston-Mathé

Version 2 posted 25 January 2021

2,278

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Citations

Organic Chemistry

Working Paper

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Andrew Hoover, Martin Spale, Brian Lahue, Danny Bitton

Version 1 posted 27 October 2022

809

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Biological and Medicinal Chemistry

Working Paper

Scoring Methods in Lead Optimization of Molecular Glues

Lei Jia, Dahlia Weiss, Benjamin Shields, Brian Claus, Veerabahu Shanmugasundaram, Stephen Johnson, Jennifer Riggs, Christoph Zapf

Version 3 posted 17 January 2024

1,312

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13 results in Lead Optimization in Keywords: Lead Optimization

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

LigGPT: Molecular Generation using a Transformer-Decoder Model

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Scoring Methods in Lead Optimization of Molecular Glues

13 results in Keywords: Lead Optimization