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BMC Chemistry, 2023 The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
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VRI: 3D QSAR at variable resolution [PDF]
Journal of Computational Chemistry, 1999 VRI Variable Resolution Invariants is a new approach to quantitative structure)activity relations that makes use of three-dimensional features of molecules at different levels of spatial resolution as well as levels of resolution in atomic properties. These descriptors are independent of any numbering of the atoms of a molecule.
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3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D [PDF]
Journal of Cheminformatics, 2013 A novel set of 3D descriptors, based on local grid-based COSMO σ-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3D-QSAR [1]. These descriptors are grounded in the quantum chemistry-based COSMO-RS theory, which has become one of the methods of choice for the prediction of fluid phase equilibrium ...
TOSCO, Paolo, Klamt A.
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Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models [PDF]
, 2014 The vastness of chemical space and the relatively small coverage by experimental data recording molecular properties require us to identify subspaces, or domains, for which we can confidently apply QSAR models.
Polajnar, Matija +9 more
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Molecules, 2012 Benzo[<em>c</em>]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity.
Thi-Ngoc-Phuong Huynh +3 more
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Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia +3 more
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Future Journal of Pharmaceutical Sciences, 2017 The structure and ligand based synergistic approach is being applied to design ligands more correctly. The present report discloses the combination of structure and ligand based tactics i.e., molecular docking, energetic based pharmacophore ...
Vijay K. Patel +6 more
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Automatic generation of alignments for 3D QSAR analyses [PDF]
Journal of Molecular Graphics and Modelling, 2001 Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a program for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA
Jewell, N.E. +3 more
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Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity [PDF]
, 2006 Background: MHC Class I molecules present antigenic peptides to cytotoxic T cells, which forms an integral part of the adaptive immune response. Peptides are bound within a groove formed by the MHC heavy chain. Previous approaches to MHC Class I-peptide
Hattotuwagama, C.K. +14 more
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QSAR analysis for some β-carboline derivatives as anti-tumor
Journal of Saudi Chemical Society, 2016 β-Carboline moieties are important structural subunits which occur as components of many biologically interesting molecules for antitumor activity. Quantitative structure–activity relationship (QSAR) studies have been performed on β-carboline derivatives
Ravindra Kumar Chourasiya +2 more
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