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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Chemical Space Exploration

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5 results in Keywords: Chemical Space Exploration

Theoretical and Computational Chemistry

A reagent-driven visual method for analyzing chemical reaction data

Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert

Version 1 posted 24 January 2024

484

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Theoretical and Computational Chemistry

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer Knight, Anthony Clark, Andrew Placzeck, Jiashi Wang, Aleksey Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat

Version 2 posted 14 June 2024

570

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Theoretical and Computational Chemistry

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 19 October 2018

1,796

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Theoretical and Computational Chemistry

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

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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