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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Sankalp Jain

3 results in Authors: Sankalp Jain

Theoretical and Computational Chemistry

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov

Version 2 posted 01 November 2024

341

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Theoretical and Computational Chemistry

One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

James Wellnitz, Sankalp Jain, Joshua Hochuli, Travis Maxfield, Eugene Muratov, Alexander Tropsha, Alexey Zakharov

Version 1 posted 26 December 2023

265

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Theoretical and Computational Chemistry

AI-driven discovery of synergistic drug combinations against pancreatic cancer

Mohsen Pourmousa, Sankalp Jain, Elena Barnaeva, Wengong Jin, Joshua Hochuli, Zina Itkin, Travis Maxfield, Cleber Melo-Filho, Andrew Thieme, Kelli Wilson, Carleen Klumpp-Thomas, Sam Michael, Noel Southall, Tommi Jaakkola, Eugene Muratov, Regina Barzilay, Alexander Tropsha, Marc Ferrer, Alexey Zakharov

Version 1 posted 30 April 2024

435

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