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16 results in Keywords: QSAR modeling

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

759

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Citations

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

1,612

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Citations

Theoretical and Computational Chemistry

Working Paper

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

Version 2 posted 07 May 2020

1,192

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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

1,741

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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

368

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Biological and Medicinal Chemistry

Working Paper

PregPred: an In-Silico Alternative to Animal Testing for Predicting Developmental Toxicity Potential

Ricardo Tieghi, Marielle Rath, Jose Moreira-Filho, James Wellnitz, Holli-Joi Martin, Kathleen Gates, Helena Hogberg-Durdock, Nicole Kleinstreuer, Alexander Tropsha, Eugene Muratov

Version 1 posted 04 April 2024

324

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Biological and Medicinal Chemistry

Working Paper

In silico insights: QSAR modeling of TBK1 kinase inhibitors for enhanced drug discovery

Julian Ivanov, Rumiana Tenchov, Krittika Ralhan, Kavita Iyer, Shivangi Agarwal, Qiongqiong Angela Zhou

Version 1 posted 22 August 2024

104

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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

1,304

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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

2,081

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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

728

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16 results in QSAR modeling in Keywords: QSAR modeling

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

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

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

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

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

PregPred: an In-Silico Alternative to Animal Testing for Predicting Developmental Toxicity Potential

In silico insights: QSAR modeling of TBK1 kinase inhibitors for enhanced drug discovery

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

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

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

16 results in Keywords: QSAR modeling