Best practices for QSAR model development, validation, and exploitation
A Tropsha - Molecular informatics, 2010 - Wiley Online Library
After nearly five decades “in the making”, QSAR modeling has established itself as one of
the major computational molecular modeling methodologies. As any mature research …
the major computational molecular modeling methodologies. As any mature research …
The next era: deep learning in pharmaceutical research
S Ekins - Pharmaceutical research, 2016 - Springer
Over the past decade we have witnessed the increasing sophistication of machine learning
algorithms applied in daily use from internet searches, voice recognition, social network …
algorithms applied in daily use from internet searches, voice recognition, social network …
Comparison of deep learning with multiple machine learning methods and metrics using diverse drug discovery data sets
Machine learning methods have been applied to many data sets in pharmaceutical research
for several decades. The relative ease and availability of fingerprint type molecular …
for several decades. The relative ease and availability of fingerprint type molecular …
Predictive QSAR modeling workflow, model applicability domains, and virtual screening
A Tropsha, A Golbraikh - Current pharmaceutical design, 2007 - ingentaconnect.com
Quantitative Structure Activity Relationship (QSAR) modeling has been traditionally applied
as an evaluative approach, ie, with the focus on developing retrospective and explanatory …
as an evaluative approach, ie, with the focus on developing retrospective and explanatory …
QSAR modeling of the blood–brain barrier permeability for diverse organic compounds
Purpose Development of externally predictive Quantitative Structure–Activity Relationship
(QSAR) models for Blood–Brain Barrier (BBB) permeability. Methods Combinatorial QSAR …
(QSAR) models for Blood–Brain Barrier (BBB) permeability. Methods Combinatorial QSAR …
The role of the European Chemicals Bureau in promoting the regulatory use of (Q) SAR methods
AP Worth, A Bassan, J De Bruijn… - SAR and QSAR in …, 2007 - Taylor & Francis
Under the proposed REACH (Registration, Evaluation and Authorisation of CHemicals)
legislation,(Q) SAR models and grouping methods (chemical categories and read across …
legislation,(Q) SAR models and grouping methods (chemical categories and read across …
Anticancer activity of selected phenolic compounds: QSAR studies using ridge regression and neural networks
S Nandi, M Vracko, MC Bagchi - Chemical biology & drug …, 2007 - Wiley Online Library
Phenol and its congeners are known to induce caspase‐mediated apoptosis activity and
cytotoxicity on various cancer cell lines. Apoptosis, scavenging of radicals, antioxidant, and …
cytotoxicity on various cancer cell lines. Apoptosis, scavenging of radicals, antioxidant, and …
Regression methods for developing QSAR and QSPR models to predict compounds of specific pharmacodynamic, pharmacokinetic and toxicological properties
Quantitative structure-activity relationship (QSAR) and quantitative structure-property
relationship (QSPR) models have been extensively used for predicting compounds of …
relationship (QSPR) models have been extensively used for predicting compounds of …
Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm
V Drgan, Š Župerl, M Vračko, F Como… - SAR and QSAR in …, 2016 - Taylor & Francis
Large worldwide use of chemicals has caused great concern about their possible adverse
effects on human health, flora and fauna. Increased production of new chemicals has also …
effects on human health, flora and fauna. Increased production of new chemicals has also …
Determining chemical reactivity driving biological activity from SMILES transformations: The bonding mechanism of anti-HIV pyrimidines
Assessing the molecular mechanism of a chemical-biological interaction and bonding
stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) …
stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) …