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Theoretical and Computational Chemistry

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Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

Version 1 posted 07 May 2021

332

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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

1,277

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Theoretical and Computational Chemistry

Working Paper

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni

Version 1 posted 04 May 2022

569

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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

1,130

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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

2,041

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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

328

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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

1,627

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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

975

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1

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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

679

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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

716

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1

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Refine Search

15 results in QSAR modeling in Keywords: QSAR modeling

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

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

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

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

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

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

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

15 results in Keywords: QSAR modeling