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Biological and Medicinal Chemistry

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De-novo drug design

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3 results in Keywords: De-novo drug design

Theoretical and Computational Chemistry

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 05 July 2023

264

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Theoretical and Computational Chemistry

A Quantum-Inspired Approach to De-Novo Drug Design

David Snelling, Ganesh Shahane, William Shipman, Alexander Balaeff, Mark Pearce, Shahar Keinan

Version 2 posted 18 May 2020

1,720

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1

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Biological and Medicinal Chemistry

DrugSynthMC: an atom based generation of drug-like molecules with Monte Carlo Search

Milo Roucairol, Alexios Georgiou, Tristan Cazenave, Filippo Prischi, Olivier E. Pardo

Version 1 posted 29 May 2024

128

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