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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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hit-to-lead

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3 results in Keywords: hit-to-lead

Theoretical and Computational Chemistry

Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach

Version 1 posted 22 February 2022

408

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Biological and Medicinal Chemistry

From Fragment to Lead: A Structure-Guided Approach Towards a Selective FGFR2 Inhibitor

Lewis Turner, Chi Trinh, Ryan Hubball, Kyle Orritt, Chi-Chuan Lin, Julie Burns, Margaret Knowles, Colin Fishwick

Version 1 posted 30 June 2021

1,647

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Theoretical and Computational Chemistry

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

372

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