Effect of information leakage and method of splitting (rational and random) on external predictive ability and behavior of different statistical parameters of QSAR model
VH Masand, DT Mahajan, GM Nazeruddin… - Medicinal Chemistry …, 2015 - Springer
Abstract Quantitative Structure–Activity Relationship not only provides guidelines regarding
structural features responsible for biological activity but it can be used also for prediction of …
structural features responsible for biological activity but it can be used also for prediction of …
CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines
DT Mahajan, VH Masand, KN Patil, TB Hadda… - Bioorganic & medicinal …, 2012 - Elsevier
In present work, 53 synthetic prodiginines were selected to establish thriving CoMSIA
(Comparative Molecular Similarity Indices Analysis) model to explore the structural features …
(Comparative Molecular Similarity Indices Analysis) model to explore the structural features …
In silico analysis reveals the anti-malarial potential of quinolinyl chalcone derivatives
M Thillainayagam, L Pandian, KK Murugan… - Journal of …, 2015 - Taylor & Francis
In this study, the correlation between chemical structures and various parameters such as
steric effects and electrostatic interactions to the inhibitory activities of quinolinyl chalcone …
steric effects and electrostatic interactions to the inhibitory activities of quinolinyl chalcone …
Integrating GUSAR and QSAR analyses for antimalarial activity of synthetic prodiginines against multi drug resistant strain
DT Mahajan, VH Masand, KN Patil, TB Hadda… - Medicinal chemistry …, 2013 - Springer
In the present study, we have carried out extensive GUSAR and conventional 3D QSAR
analyses of 49 synthetic prodiginines possessing moderate to high activities against multi …
analyses of 49 synthetic prodiginines possessing moderate to high activities against multi …
Does tautomerism influence the outcome of QSAR modeling?
VH Masand, DT Mahajan, T Ben Hadda… - Medicinal chemistry …, 2014 - Springer
Tautomerism is an important aspect associated with a variety of pharmacologically and
biologically active compounds. It is a challenge to account for tautomerism in computer …
biologically active compounds. It is a challenge to account for tautomerism in computer …
Optimization of antiproliferative activity of substituted phenyl 4-(2-oxoimidazolidin-1-yl) benzenesulfonates: QSAR and CoMFA analyses
VH Masand, DT Mahajan, AM Alafeefy… - European Journal of …, 2015 - Elsevier
Multiple separate quantitative structure–activity relationships (QSARs) models were built for
the antiproliferative activity of substituted Phenyl 4-(2-Oxoimidazolidin-1-yl) …
the antiproliferative activity of substituted Phenyl 4-(2-Oxoimidazolidin-1-yl) …
Tautomerism and multiple modelling enhance the efficacy of QSAR: antimalarial activity of phosphoramidate and phosphorothioamidate analogues of amiprophos …
VH Masand, DT Mahajan, P Gramatica… - Medicinal Chemistry …, 2014 - Springer
In the present study, sixty phosphoramidate and phosphorothioamidate analogues of
amiprophos methyl (APM) previously reported as potential antimalarial agents were …
amiprophos methyl (APM) previously reported as potential antimalarial agents were …
[PDF][PDF] QSAR models for anti-malarial activity of 4-aminoquinolines
VH Masand, AA Toropov, AP Toropova… - Curr Comput Aided …, 2014 - researchgate.net
In the present study, predictive quantitative structure–activity relationship (QSAR) models for
anti-malarial activity of 4-aminoquinolines have been developed. CORAL, which is freely …
anti-malarial activity of 4-aminoquinolines have been developed. CORAL, which is freely …
Optimization of Antimalarial Activity of Synthetic Prodiginines: QSAR, GUSAR, and Co MFA analyses
VH Masand, DT Mahajan, KN Patil… - Chemical Biology & …, 2013 - Wiley Online Library
In the present study, we have carried out extensive General Unrestricted Structure–Activity
Relationships, conventional 3D‐Quantitative Structure–Activity Relationships, and Co MFA …
Relationships, conventional 3D‐Quantitative Structure–Activity Relationships, and Co MFA …
Computational POM and 3D-QSAR evaluation of experimental in vitro HIV-1-Integrase inhibition of amide-containing diketoacids
TB Hadda, J Fathi, I Chafchaouni, V Masand… - Medicinal Chemistry …, 2013 - Springer
A computation model has been developed for the rational design of bioactive
pharmacophore sites as anti-viral candidates based on available X-ray structures of drugs …
pharmacophore sites as anti-viral candidates based on available X-ray structures of drugs …