Related references
Note: Only part of the references are listed.Microbiome facilitated pest resistance: potential problems and uses
Jonathan Gressel
PEST MANAGEMENT SCIENCE (2018)
In silico ADME-Tox modeling: progress and prospects
Saeed Alqahtani
EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2017)
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
Qingda Zang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Chance and design in proinsecticide discovery
Vincent L. Salgado et al.
PEST MANAGEMENT SCIENCE (2017)
Chemical transformation of xenobiotics by the human gut microbiota
Nitzan Koppel et al.
SCIENCE (2017)
Automated workflows for modelling chemical fate, kinetics and toxicity
Jose Vicente Sala Benito et al.
TOXICOLOGY IN VITRO (2017)
Propesticides and their use as agrochemicals
Peter Jeschke
PEST MANAGEMENT SCIENCE (2016)
Challenges and Opportunities with Non-CYP Enzymes Aldehyde Oxidase, Carboxylesterase, and UDP-Glucuronosyltransferase: Focus on Reaction Phenotyping and Prediction of Human Clearance
Upendra A. Argikar et al.
AAPS JOURNAL (2016)
Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations
Jonathan D. Tyzack et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
A comprehensive review of UDP-glucuronosyltransferase and esterases for drug development
Shingo Oda et al.
DRUG METABOLISM AND PHARMACOKINETICS (2015)
Tales from the war on error: the art and science of curating QSAR data
Marvin Waldman et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
Predicting drug metabolism: experiment and/or computation?
Johannes Kirchmair et al.
NATURE REVIEWS DRUG DISCOVERY (2015)
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction
Robert Fraczkiewicz et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Metabolism of agrochemicals and related environmental chemicals based on cytochrome P450s in mammals and plants
Hideo Ohkawa et al.
PEST MANAGEMENT SCIENCE (2015)
Structure-based ligand design to overcome CYP inhibition in drug discovery projects
Gisela Branden et al.
DRUG DISCOVERY TODAY (2014)
Development of a physiologically based pharmacokinetic model for flunixin in cattle (Bos taurus)
Teresa L. Leavens et al.
FOOD ADDITIVES AND CONTAMINANTS PART A-CHEMISTRY ANALYSIS CONTROL EXPOSURE & RISK ASSESSMENT (2014)
Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination
Ulf Norinder et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Herbicides as Weed Control Agents: State of the Art: II. Recent Achievements
Hansjoerg Kraehmer et al.
PLANT PHYSIOLOGY (2014)
Using beta binomials to estimate classification uncertainty for ensemble models
Robert D. Clark et al.
JOURNAL OF CHEMINFORMATICS (2014)
Using Random Forest To Model the Domain Applicability of Another Random Forest Model
Robert P. Sheridan
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Comparison of In Silico Models for Prediction of Mutagenicity
Nazanin G. Bakhtyari et al.
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS (2013)
Predicting Pharmacokinetic Profiles Using in Silico Derived Parameters
Natalie A. Hosea et al.
MOLECULAR PHARMACEUTICS (2013)
Comparative evaluation of pKa prediction tools on a drug discovery dataset
Gyoergy T. Balogh et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2012)
Classification Models for Predicting Cytochrome P450 Enzyme-Substrate Selectivity
Tao Zhang et al.
MOLECULAR INFORMATICS (2012)
Assessment of Possible Carcinogenicity of Oxyfluorfen to Humans Using Mode of Action Analysis of Rodent Liver Effects
Nicola J. Stagg et al.
TOXICOLOGICAL SCIENCES (2012)
Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain
Andrew G. Leach et al.
MEDCHEMCOMM (2012)
Utility of protein structures in overcoming ADMET-related issues of drug-like compounds
Friederike Stoll et al.
DRUG DISCOVERY TODAY (2011)
RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
Jed Zaretzki et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential
Patrick McCarren et al.
JOURNAL OF CHEMINFORMATICS (2011)
Evaluation of pKa Estimation Methods on 211 Drug like Compounds
John Manchester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
Katja Hansen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
The effect of structural redundancy in validation sets on virtual screening performance
Robert D. Clark et al.
JOURNAL OF CHEMOMETRICS (2009)
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of Log P Methods on More Than 96,000 Compounds
Raimund Mannhold et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2009)
DPRESS: Localizing estimates of predictive uncertainty
Robert D. Clark
JOURNAL OF CHEMINFORMATICS (2009)
Applications of physiologically based absorption models in drug discovery and development
Neil Parrott et al.
MOLECULAR PHARMACEUTICS (2008)
In silico prediction of aqueous solubility
John C. Dearden
EXPERT OPINION ON DRUG DISCOVERY (2006)
Herbicide safety relative to common targets in plants and mammals
DL Shaner
PEST MANAGEMENT SCIENCE (2004)
A model for predicting likely sites of CYP3A4-mediated metabolism on drug-like molecules
SB Singh et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
In silico prediction of drug toxicity
JC Dearden
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2003)
A quantum mechanical/neural net model for boiling points with error estimation
AJ Chalk et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
The Ames Salmonella/microsome mutagenicity assay
K Mortelmans et al.
MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS (2000)
Share Paper
