A renaissance of neural networks in drug discovery

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(2018)   Quantitative structure-activity relationships & combinatorial science

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model

(2016) Sergii Novotarskyi et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Exploiting Multiple Descriptor Sets in QSAR Studies

(2016) Jabed H. Tomal et al.   Journal of Chemical Information and Modeling

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

(2016) Igor V. Tetko et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM)

(2016) Maolin Wang et al.   Molecular Informatics

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(2016)   Molecular Informatics

Hybrid Network Model for “Deep Learning” of Chemical Data: Application to Antimicrobial Peptides

(2016) Petra Schneider et al.   Molecular Informatics

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(2016)   Molecular Informatics

Unknown

(2016)   Quantitative structure-activity relationships & combinatorial science

Robust Prediction of Personalized Cell Recognition from a Cancer Population by a Dual Targeting Nanoparticle Library

(2015) Tu C. Le et al.   ADVANCED FUNCTIONAL MATERIALS

QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors

(2015) Bilal Nizami et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Stargate GTM: Bridging Descriptor and Activity Spaces

(2015) Héléna A. Gaspar et al.   Journal of Chemical Information and Modeling

GTM-Based QSAR Models and Their Applicability Domains

(2015) H. A. Gaspar et al.   Molecular Informatics

Deep learning

(2015) Yann LeCun et al.   NATURE

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

(2014) Maykel Cruz-Monteagudo et al.   DRUG DISCOVERY TODAY

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

(2014) Héléna A. Gaspar et al.   Journal of Chemical Information and Modeling

Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes

(2014) Natalia V. Kireeva et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Beryllium10: a free and simple tool for creating and managing group safety data sheets

(2014) Sven Kochmann   Journal of Cheminformatics

Computational Modeling and Prediction of the Complex Time-Dependent Phase Behavior of Lyotropic Liquid Crystals under in Meso Crystallization Conditions

(2013) Tu C. Le et al.   CRYSTAL GROWTH & DESIGN

Representation Learning: A Review and New Perspectives

(2013) Y. Bengio et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS)

(2013) Héléna A. Gaspar et al.   Journal of Chemical Information and Modeling

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

(2013) Maryam Salahinejad et al.   MOLECULAR PHARMACEUTICS

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

(2012) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Modeling Biological Activities of Nanoparticles

(2012) V. Chandana Epa et al.   NANO LETTERS

Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

(2012) David A. Winkler et al.   TOXICOLOGY

One-class classification as a novel method of ligand-based virtual screening: The case of glycogen synthase kinase 3β inhibitors

(2011) Pavel V. Karpov et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition

(2011) Sergii Novotarskyi et al.   Journal of Chemical Information and Modeling

Modelling Inhalational Anaesthetics Using Bayesian Feature Selection and QSAR Modelling Methods

(2010) David T. Manallack et al.   ChemMedChem

Applicability domain for in silico models to achieve accuracy of experimental measurements

(2010) Iurii Sushko et al.   JOURNAL OF CHEMOMETRICS

Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM)

(2010) Michael Fernandez et al.   MOLECULAR DIVERSITY

Large-Scale Evaluation of log PPredictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound

(2009) Igor V. Tetko et al.   CHEMISTRY & BIODIVERSITY

A Survey on Transfer Learning

(2009) Sinno Jialin Pan et al.   IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

(2009) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Calculation of lipophilicity for Pt(II) complexes: Experimental comparison of several methods

(2008) Igor V. Tetko et al.   JOURNAL OF INORGANIC BIOCHEMISTRY