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
core +1 more source
GIFI-PLS: Modeling of Non-Linearities and Discontinuities in QSAR [PDF]
, 2000 This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chemical structure properties of molecules.
Lindgren, Fredrik +3 more
core +1 more source
QSAR studies on anti-apoptotic Bcl-2 protein inhibitors
Journal of Saudi Chemical Society, 2009 QSAR studies on a series of inhibitors for anti-apoptotic Bcl-2 proteins based on BHI-1 were performed the activities are found to correlate well with some topological parameters and steric parameters. The results are critically discussed on the basis of
A.K. Srivastava +4 more
doaj +1 more source
Nonequivalent Effects of Diverse LogP Algorithms in Three QSAR Studies [PDF]
, 2015 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Despite of the availability and facility of accessing several algorithms for calculation of LogP in QSA(P)R studies, articles typically do not describe the selection procedure for the method ...
de Melo, EB, Ferreira, MMC
core +1 more source
Journal of Saudi Chemical Society, 2010 G-protein coupled receptors like Bradykinin (BK) B1 represent a potential treatment route for chronic pain and inflammation. Quantitative structure activity relationship has been performed on a series of α-hydroxy amides as a novel class of bradykinin B1
A.K. Srivastava +3 more
doaj +1 more source
Substitued (E)-β-(benzoyl)acrylic acids suppressed survival of neoplastic human hela cells [PDF]
Journal of the Serbian Chemical Society, 1999 The bacteriostatic activity of some of alkyl substituted (E)-β-(benzoyl)acrylic acids was shown earlier. The aim of this study was to investigate the antiproliferative action of 19 alkyl-, or halogeno-, or methoxy-, or acetamido-substituted (E ...
Juranić Z. +5 more
doaj +1 more source
QSAR of Clerodane Diterpenoids with Cytotoxic and Antitumoral Activity Against V-79 Cells [PDF]
, 2015 This work deals with diterpenoids of the clerodane type, compounds isolated from the extracts of different plant organs from trees mainly of the Flacourtiaceae family.
Takahata, Y, Cramer, B
core +1 more source
QSAR based modeling of inhibitory activity of alkenyldiarylmethane derivatives
Journal of Saudi Chemical Society, 2009 A series of alkenyldiarylmethanes (ADAMs) were subjected to QSAR analysis by using linear free energy relationship model of Hansch. QSAR has been developed using steric, electronic and topological parameters along with appropriate dummy variable ...
A.K. Srivastava +3 more
doaj +1 more source
Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 Despite several studies towards anti-HIV therapy, HIV infections remain a challenge due to the resistivity of developed drugs. The emergence of new HIV-1 PR mutations has led to the drug resistance of the available FDA-approved drugs and lower activity ...
Collins Ugochukwu Ibeji +7 more
doaj +1 more source
Journal of Saudi Chemical Society, 2010 Quantitative structure activity relationship (QSAR) studies on a series of 8-methoxy quinolone are found to correlate well with steric parameters and electronic parameter.
A.K. Srivastava +3 more
doaj +1 more source