Comparison of Quantitative and Qualitative (Q)SAR Models Created for the Prediction of Ki and IC50 Values of Antitarget Inhibitors

Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges

(2018) Rodolfo S. Simões et al.   Frontiers in Pharmacology

In silico assessment of adverse drug reactions and associated mechanisms

(2016) Sergey M. Ivanov et al.   DRUG DISCOVERY TODAY

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

(2016) Denis Fourches et al.   Journal of Chemical Information and Modeling

QSAR Modeling and Prediction of Drug–Drug Interactions

(2016) Alexey V. Zakharov et al.   MOLECULAR PHARMACEUTICS

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

PubChem BioAssay: 2017 update

(2016) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

Pharmacogenetics and Predictive Testing of Drug Hypersensitivity Reactions

(2016) Ruwen Böhm et al.   Frontiers in Pharmacology

Quantitative analysis of structure-activity relationships of tetrahydro-2H-isoindole cyclooxygenase-2 inhibitors

(2015) V. R. Khayrullina et al.   BIOCHEMISTRY-MOSCOW

Improved Chemical Structure–Activity Modeling Through Data Augmentation

(2015) Isidro Cortes-Ciriano et al.   Journal of Chemical Information and Modeling

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

(2015) Rodolpho C. Braga et al.   Molecular Informatics

WITHDRAWN—a resource for withdrawn and discontinued drugs

(2015) Vishal B. Siramshetty et al.   NUCLEIC ACIDS RESEARCH

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

(2014) D. A. Filimonov et al.   Chemistry of Heterocyclic Compounds

Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets

(2014) Alfonso T. García-Sosa et al.   Journal of Chemical Information and Modeling

Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods

(2014) Regina Politi et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Exploratory toxicology as an integrated part of drug discovery. Part I: Why and how

(2013) Jorrit J. Hornberg et al.   DRUG DISCOVERY TODAY

Quantitative Prediction of Antitarget Interaction Profiles for Chemical Compounds

(2012) Alexey V. Zakharov et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Reducing safety-related drug attrition: the use of in vitro pharmacological profiling

(2012) Joanne Bowes et al.   NATURE REVIEWS DRUG DISCOVERY

QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction

(2011) Alexey Lagunin et al.   Molecular Informatics

QNA-based ‘Star Track’ QSAR approach

(2009) D.A. Filimonov et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Computer-aided prediction of QT-prolongation1

(2008) O. Filz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH