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Theoretical and Computational Chemistry

Working Paper

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

Version 1 posted 05 November 2018

1,649

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3

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Theoretical and Computational Chemistry

Working Paper

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade

Version 1 posted 07 May 2020

795

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1

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Theoretical and Computational Chemistry

Working Paper

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk

Version 1 posted 04 March 2021

706

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1

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Theoretical and Computational Chemistry

Review

Chemical Multiverse: An Expanded View of Chemical Space

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

Version 1 posted 13 May 2022

506

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Analytical Chemistry

Working Paper

Induced-volatolomics for the design of tumour activated therapy

Pauline Poinot, Rémi Châtre, Estelle Blochouse, Fabiola Djago, Mehrad Tarighi, Brigitte Renoux, Julien Sobilo, Alain Le Pape, Jonathan Clarhaut, Isabelle Opalinski, Claude Geffroy, Wei Tuo, Sébastien Papot

Version 1 posted 03 October 2022

246

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1

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Organic Chemistry

Working Paper

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Angus E. MacMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey Bode

Version 1 posted 19 September 2022

694

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Biological and Medicinal Chemistry

Working Paper

Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation

Dusan Ruzic, Milos Petkovic, Nemanja Djokovic, Juan Santibanez, Bernhard Ellinger, Milan Beljkas, Sheraz Gul, Ana Djuric, A. Ganesan, Aleksandar Pavic, Tatjana Srdic-Rajic, Katarina Nikolic

Version 2 posted 12 October 2022

224

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2

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Theoretical and Computational Chemistry

Working Paper

Adaptive Language Model Training for Molecular Design

Andrew Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Belinda S Akpa, Stephan Irle

Version 3 posted 12 April 2023

593

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Biological and Medicinal Chemistry

Working Paper

N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH

Katrin Voos, Samir Yahiaoui, Jelena Konstantinović, Esther Schönauer, Alaa Alhayek, Asfandyar Sikandar, Khadidja Si Chaib, Tizian Ramspoth, Katharina Rox, Jörg Haupenthal, Jesko Köhnke, Hans Brandstetter, Christian Ducho, Anna Hirsch

Version 1 posted 25 April 2022

239

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Abiotic peptides for the encoding of small molecule synthesis

Simon L. Rössler, Nathalie M. Grob, Stephen L. Buchwald, Bradley L. Pentelute

Version 1 posted 27 September 2022

1,533

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167 results in drug discovery in Keywords: drug discovery

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Chemical Multiverse: An Expanded View of Chemical Space

Induced-volatolomics for the design of tumour activated therapy

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation

Adaptive Language Model Training for Molecular Design

N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH

Abiotic peptides for the encoding of small molecule synthesis

167 results in Keywords: drug discovery