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16 results in Keywords: QSAR modeling

Analytical Chemistry

Working Paper

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

Andrew Dalke, Jerome Hert, Christian Kramer

Version 1 posted 19 March 2018

1,293

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Theoretical and Computational Chemistry

Working Paper

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Mariya Popova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev

Version 1 posted 23 July 2020

1,729

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Theoretical and Computational Chemistry

Working Paper

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

Tesia Bobrowski, Vinicius Alves, Cleber C. Melo-Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha

Version 1 posted 22 April 2020

1,603

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Citations

Theoretical and Computational Chemistry

Working Paper

Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

Xinhao Li, Denis Fourches

Version 2 posted 30 March 2020

2,076

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Theoretical and Computational Chemistry

Working Paper

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

Héléna Alexandra Gaspar, Mohamed Ahmed, Thomas Edlich, Benedek Fabian, Zsolt Varszegi, Marwin Segler, Joshua Meyers, Marco Fiscato

Version 1 posted 20 May 2021

751

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Citations

Biological and Medicinal Chemistry

Working Paper

Monte-Carlo Method Based QSAR Model to Discover Phytochemical Urease Inhibitors Using SMILES and GRAPH Descriptors

Kumar Sambhav Chopdar, Ganesh Chandra Dash, Pranab Kishor Mohapatra, Binata Nayak, Mukesh Kumar Raval

Version 1 posted 14 September 2020

723

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Theoretical and Computational Chemistry

Working Paper

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

Anish Gomatam, Blessy Joseph, Mushtaque S. Shaikh, Poonam Advani, Evans C. Coutinho

Version 1 posted 13 January 2021

366

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Theoretical and Computational Chemistry

Working Paper

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Xinhao Li, Denis Fourches

Version 1 posted 21 May 2020

1,712

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Theoretical and Computational Chemistry

Working Paper

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

Dmitry V. Zankov, Mariia Matveieva, Aleksandra Nikonenko, Ramil Nugmanov, Alexandre Varnek, Pavel Polishchuk, Timur Madzhidov

Version 1 posted 22 December 2020

1,050

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Citations

Biological and Medicinal Chemistry

Working Paper

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

Version 1 posted 12 May 2021

775

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16 results in QSAR modeling in Keywords: QSAR modeling

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

Monte-Carlo Method Based QSAR Model to Discover Phytochemical Urease Inhibitors Using SMILES and GRAPH Descriptors

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

16 results in Keywords: QSAR modeling