A confidence predictor for logD using conformal regression and a support-vector machine

Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework

(2017) Martin Lindh et al.   MOLECULAR PHARMACEUTICS

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

(2017) Egon L. Willighagen et al.   Journal of Cheminformatics

Optimised method to estimate octanol water distribution coefficient (logD) in a high throughput format

(2016) Ying Wei (Ivan) Low et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Conformal prediction to define applicability domain – A case study on predicting ER and AR binding

(2016) U. Norinder et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Large-scale ligand-based predictive modelling using support vector machines

(2016) Jonathan Alvarsson et al.   Journal of Cheminformatics

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

(2015) Isidro Cortés-Ciriano et al.   Molecular Informatics

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

PubChemRDF: towards the semantic annotation of PubChem compound and substance databases

(2015) Gang Fu et al.   Journal of Cheminformatics

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling

Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines

(2014) Jonathan Alvarsson et al.   Journal of Chemical Information and Modeling

The Semanticscience Integrated Ontology (SIO) for biomedical research and knowledge discovery

(2014) Michel Dumontier et al.   Journal of Biomedical Semantics

Cross-conformal predictors

(2013) Vladimir Vovk   ANNALS OF MATHEMATICS AND ARTIFICIAL INTELLIGENCE

Binary RDF representation for publication and exchange ( HDT )

(2013) Javier D. Fernández et al.   Journal of Web Semantics

JSME: a free molecule editor in JavaScript

(2013) Bruno Bienfait et al.   Journal of Cheminformatics

Finding the sweet spot: the role of nature and nurture in medicinal chemistry

(2012) Michael M. Hann et al.   NATURE REVIEWS DRUG DISCOVERY

Integrated Decision Support for Assessing Chemical Liabilities

(2011) Ola Spjuth et al.   Journal of Chemical Information and Modeling

Reliable prediction intervals with regression neural networks

(2011) Harris Papadopoulos et al.   NEURAL NETWORKS

AMBIT RESTful web services: an implementation of the OpenTox application programming interface

(2011) Nina Jeliazkova et al.   Journal of Cheminformatics

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Lipophilicity in drug discovery

(2010) Michael J Waring   Expert Opinion on Drug Discovery

A high throughput dried DMSO LogD lipophilicity measurement based on 96-well shake-flask and atmospheric pressure photoionization mass spectrometry detection

(2010) Yun W. Alelyunas et al.   JOURNAL OF CHROMATOGRAPHY A

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Defining optimum lipophilicity and molecular weight ranges for drug candidates—Molecular weight dependent lower logD limits based on permeability

(2009) Michael J. Waring   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

(2009) Lars Carlsson et al.   Journal of Chemical Information and Modeling

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES