Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach
In the absence of three-dimensional (3D) structures of potential drug targets, ligand-based
drug design is one of the popular approaches for drug discovery and lead optimization. 3D …
drug design is one of the popular approaches for drug discovery and lead optimization. 3D …
Artificial intelligence approaches for rational drug design and discovery
W Duch, K Swaminathan… - Current pharmaceutical …, 2007 - ingentaconnect.com
Pattern recognition, machine learning and artificial intelligence approaches play an
increasingly important role in rational drug design, screening and identification of candidate …
increasingly important role in rational drug design, screening and identification of candidate …
Chemometrics tools in QSAR/QSPR studies: A historical perspective
S Yousefinejad, B Hemmateenejad - Chemometrics and Intelligent …, 2015 - Elsevier
One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
3D-MoRSE descriptors explained
Abstract 3D-MoRSE is a very flexible 3D structure encoding framework for chemoinformatics
and QSAR purposes due to the range of scattering parameter values and variety of …
and QSAR purposes due to the range of scattering parameter values and variety of …
An analysis of QSAR research based on machine learning concepts
MR Keyvanpour, MB Shirzad - Current Drug Discovery …, 2021 - ingentaconnect.com
Quantitative Structure–Activity Relationship (QSAR) is a popular approach developed to
correlate chemical molecules with their biological activities based on their chemical …
correlate chemical molecules with their biological activities based on their chemical …
Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors …
Many articles in “in silico” drug design implemented genetic algorithm (GA) for feature
selection, model optimization, conformational search, or docking studies. Some of these …
selection, model optimization, conformational search, or docking studies. Some of these …
QSAR study of VEGFR-2 inhibitors by using genetic algorithm-multiple linear regressions (GA-MLR) and genetic algorithm-support vector machine (GA-SVM): a …
M Nekoei, M Mohammadhosseini… - Medicinal Chemistry …, 2015 - Springer
The quantitative structure–activity relationship (QSAR) of the novel 4-aminopyrimidine-5-
carbaldehyde oxime derivatives as effective and selective inhibitors of potent VEGFR-2 was …
carbaldehyde oxime derivatives as effective and selective inhibitors of potent VEGFR-2 was …
Unified QSAR and network‐based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals
H GonzÁlez‐DÍaz… - Journal of computational …, 2008 - Wiley Online Library
There are many pathogen microbial species with very different antimicrobial drugs
susceptibility. In this work, we selected pairs of antifungal drugs with similar/dissimilar …
susceptibility. In this work, we selected pairs of antifungal drugs with similar/dissimilar …
The performance comparison of the soft computing methods on the prediction of soil compaction parameters
The compaction parameters of soils known as the optimum moisture content (OMC) and
maximum dry density (MDD) are necessary for the geotechnical engineering applications …
maximum dry density (MDD) are necessary for the geotechnical engineering applications …
The comparison of the performance of ELM, BRNN, and SVM methods for the prediction of compression index of clays
T Fikret Kurnaz, Y Kaya - Arabian Journal of Geosciences, 2018 - Springer
The compression index (Cc) is a necessary parameter for the settlement calculation of clays.
However, determination of the compression index from oedometer tests takes a relatively …
However, determination of the compression index from oedometer tests takes a relatively …