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Biological and Medicinal Chemistry

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Organic Chemistry

(1)

Theoretical and Computational Chemistry

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Enumeration

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4 results in Keywords: Enumeration

Theoretical and Computational Chemistry

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Phani Ghanakota, Pieter Bos, Kyle Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, SATHESH BHAT

Version 1 posted 10 February 2020

1,953

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Biological and Medicinal Chemistry

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

Pieter H Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat

Version 1 posted 20 December 2021

1,259

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Theoretical and Computational Chemistry

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

3,027

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Organic Chemistry

Exploring the Combinatorial Explosion of Amine–Acid Reaction Space via Graph Editing

Rui Zhang, Babak Mahjour, Tim Cernak

Version 1 posted 09 May 2022

614

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3

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