Current approaches for choosing feature selection and learning algorithms in quantitative structure–activity relationships (QSAR)
PM Khan, K Roy - Expert opinion on drug discovery, 2018 - Taylor & Francis
Introduction: Quantitative structure-activity/property relationships (QSAR/QSPR) are
statistical models which quantitatively correlate quantitative chemical structure information …
statistical models which quantitatively correlate quantitative chemical structure information …
Feature selection methods in QSAR studies
M Goodarzi, B Dejaegher… - Journal of AOAC …, 2012 - academic.oup.com
A quantitative structure-activity relationship (QSAR) relates quantitative chemical structure
attributes (molecular descriptors) to a biological activity. QSAR studies have now become …
attributes (molecular descriptors) to a biological activity. QSAR studies have now become …
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 …
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 …
Recent Trends in Quantitative Structure‐Activity Relationships
A Tropsha - Burger's Medicinal Chemistry and Drug Discovery, 2003 - Wiley Online Library
The field of quantitative structure‐activity relationships (QSARs) as an integral part of
computer‐aided drug design and discovery is experiencing one of the most exciting periods …
computer‐aided drug design and discovery is experiencing one of the most exciting periods …
[PDF][PDF] A practical overview of quantitative structure-activity relationship
C Isarankura-Na-Ayudhya, T Naenna, C Nantasenamat… - 2009 - core.ac.uk
Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of
predictive models of biological activities as a function of structural and molecular information …
predictive models of biological activities as a function of structural and molecular information …
[PDF][PDF] Validation of QSAR models-strategies and importance
Quantitative Structure-Activity Relationship (QSAR) is based on the hypothesis that changes
in molecular structure reflect changes in the observed response or biological activity. The …
in molecular structure reflect changes in the observed response or biological activity. The …
Descriptors and their selection methods in QSAR analysis: paradigm for drug design
AU Khan - Drug discovery today, 2016 - Elsevier
Highlights•A few newly introduced molecular descriptors were discussed.•Various
computational approaches to calculate the descriptors are listed.•We described several …
computational approaches to calculate the descriptors are listed.•We described several …
Hybridizing feature selection and feature learning approaches in QSAR modeling for drug discovery
I Ponzoni, V Sebastián-Pérez, C Requena-Triguero… - Scientific reports, 2017 - nature.com
Quantitative structure–activity relationship modeling using machine learning techniques
constitutes a complex computational problem, where the identification of the most …
constitutes a complex computational problem, where the identification of the most …
The “double cross-validation” software tool for MLR QSAR model development
Quantitative structure–activity relationship (QSAR) modeling is a widely used computational
technique applied in various fields including rational drug design, toxicity and property …
technique applied in various fields including rational drug design, toxicity and property …