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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

1,894

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Theoretical and Computational Chemistry

Working Paper

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

Dominique Sydow, Paula Schmiel, Jérémie Mortier, Andrea Volkamer

Version 1 posted 24 July 2020

900

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Theoretical and Computational Chemistry

Working Paper

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen

Version 1 posted 24 May 2021

705

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Biological and Medicinal Chemistry

Working Paper

Development of Pyridine-Based Inhibitors for the Human Vaccinia-Related Kinases 1 and 2

Ricardo Serafim, Fernando de Souza Gama, Caio dos Reis, Stanley Vasconcelos, André Santiago, Jessica Takarada, Luiz Dutra, Fulvia Di Pillo, Hatylas Azevedo, Alessandra Mascarello, Jonathan Elkins, Katlin Massirer, Opher Gileadi, Cristiano Guimarães, Rafael Counago

Version 1 posted 04 March 2019

583

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Theoretical and Computational Chemistry

Working Paper

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

2,941

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Organic Chemistry

Working Paper

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

Sean T. Toenjes, Valeria Garcia, Sean M. Maddox, Greg A. Dawson, Maria A. Ortiz, F. Javier Piedrafita, Jeffrey Gustafson

Version 1 posted 03 May 2019

733

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Biological and Medicinal Chemistry

Working Paper

The origin of potency and mutant-selective inhibition by bivalent ATP-allosteric EGFR inhibitors

Florian Wittlinger, Surbhi P Chitnis, Calvin D Pham, Tahereh Damghani, Ilse K Schaeffner, Matthew Q Deng, Blessing C Ogboo, Alexander Rasch, Tyler S Beyett, Brian Buckley, Frederic Feru, Tatiana Shaurova, Cornelius Knappe, Michael J Eck, Pamela A Hershberger, David A Scott, Stefan A Laufer, David E Heppner

Version 1 posted 26 September 2023

330

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1

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Biological and Medicinal Chemistry

Working Paper

4-anilinoquinazoline derivatives as the first potent NOD1-RIPK2 signaling pathway inhibitors at the nanomolar range with potential anti-inflammatory activity

Amélie BARCZYK, Perrine SIX, Morgane RIVOAL, Claire DEVOS, Xavier DEZITTER, Min-Jeong CORNU-CHOI, Karine HUARD, Erika PELLEGRINI, Stephen CUSACK, Laurent DUBUQUOY, Régis MILLET, Natascha LELEU-CHAVAIN

Version 1 posted 26 April 2024

30

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8 results in kinase inhibitors in Keywords: kinase inhibitors

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

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Development of Pyridine-Based Inhibitors for the Human Vaccinia-Related Kinases 1 and 2

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

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

The origin of potency and mutant-selective inhibition by bivalent ATP-allosteric EGFR inhibitors

4-anilinoquinazoline derivatives as the first potent NOD1-RIPK2 signaling pathway inhibitors at the nanomolar range with potential anti-inflammatory activity

8 results in Keywords: kinase inhibitors