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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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hit identification

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5 results in Keywords: hit identification

Theoretical and Computational Chemistry

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Version 1 posted 15 August 2018

1,100

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Theoretical and Computational Chemistry

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas

Version 5 posted 25 January 2024

874

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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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Biological and Medicinal Chemistry

Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using in silico Enabled Drug Discovery Platform

Hideyuki Igawa, Zef A. Konst, Eric Therrien, Mee Shelley, Heidi Koldsø, Pieter H. Bos, Ana Negri, Andreas Verras, Jiaye Guo, Markus Dahlgren, Adam Levinson, Brendan T. Parr, Suresh E. Kurhade, Prashant Latthe, Rajesha Shetty, Sridhar Santhanakrishnan, Katherine Amberg-Johnson, Alan Futran, Christian Atsriku, Robert Pelletier, Zhijian Liu, Jeffery A. Bell, Sathesh Bhat, Mats Svensson, Aleksey I. Gerasyuto

Version 2 posted 21 June 2024

339

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1

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Biological and Medicinal Chemistry

DEL+ML paradigm for actionable hit discovery – a cross DEL and cross ML model assessment.

Sumaiya Iqbal, Wei Jiang, Eric Hansen, Tonia Aristotelous, Shuang Liu, Andrew Reidenbach, Cerise Raffier, Alison Leed, Chengkuan Chen, Lawrence Chung, Eric Sigel, Alex Burgin, Sandy Gould, Holly Soutter

Version 1 posted 24 July 2024

1,009

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