Further exploring rm2 metrics for validation of QSPR models
Quantitative structure–property relationship (QSPR) models are widely used for prediction of
properties, activities and/or toxicities of new chemicals. Validation strategies check the …
properties, activities and/or toxicities of new chemicals. Validation strategies check the …
QSAR, ADMET In silico pharmacokinetics, molecular docking and molecular dynamics studies of novel bicyclo (aryl methyl) benzamides as potent GlyT1 inhibitors for …
Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1)
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
On the use of the metric rm 2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology
K Roy, I Mitra - Mini Reviews in Medicinal Chemistry, 2012 - ingentaconnect.com
Validation of quantitative structure-activity relationship (QSAR) models plays a key role for
the selection of robust and predictive models that may be employed for further activity …
the selection of robust and predictive models that may be employed for further activity …
[HTML][HTML] In-silico screening based on molecular simulations of 3, 4-disubstituted pyrrolidine sulfonamides as selective and competitive GlyT1 inhibitors
A systematic in-silico study based on molecular modeling techniques was conducted on
thirty 3, 4-disubstituted pyrrolidine sulfonamides derivatives to identify the drug candidate for …
thirty 3, 4-disubstituted pyrrolidine sulfonamides derivatives to identify the drug candidate for …
QSAR, ADME-Tox, molecular docking and molecular dynamics simulations of novel selective glycine transporter type 1 inhibitors with memory enhancing properties
A structural class of forty glycine transporter type 1 (GlyT1) inhibitors, was examined using
molecular modeling techniques. The quantitative structure-activity relationships (QSAR) …
molecular modeling techniques. The quantitative structure-activity relationships (QSAR) …
3D-QSAR, ADME-Tox in silico prediction and molecular docking studies for modeling the analgesic activity against neuropathic pain of novel NR2B-selective NMDA …
A new class of selective antagonists of the N-Methyl-d-Aspartate (NMDA) receptor subunit
2B have been developed using molecular modeling techniques. The three-dimensional …
2B have been developed using molecular modeling techniques. The three-dimensional …
[HTML][HTML] In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease
Tacrine was originally used as a palliative treatment for Alzheimer's disease (AD). But early
applications soon revealed a number of its side effects on human health. That's why we …
applications soon revealed a number of its side effects on human health. That's why we …
Synthesis, antimycobacterial, antiviral, antimicrobial activities, and QSAR studies of nicotinic acid benzylidene hydrazide derivatives
A series of nicotinic acid benzylidene hydrazide derivatives (1–18) was synthesized and
tested in vitro for biological evaluations. The antimycobacterial activity results indicated that …
tested in vitro for biological evaluations. The antimycobacterial activity results indicated that …
Finding the structural requirements of diverse HIV-1 protease inhibitors using multiple QSAR modelling for lead identification
AK Halder - SAR and QSAR in Environmental Research, 2018 - Taylor & Francis
ABSTRACT Multiple Quantitative Structure-Activity Relationship (QSAR) analysis is widely
used in drug discovery for lead identification. Human Immunodeficiency Virus (HIV) protease …
used in drug discovery for lead identification. Human Immunodeficiency Virus (HIV) protease …
Hydroxyethylamine derivatives as HIV-1 protease inhibitors: a predictive QSAR modelling study based on Monte Carlo optimization
Application of HIV-1 protease inhibitors (as an anti-HIV regimen) may serve as an attractive
strategy for anti-HIV drug development. Several investigations suggest that there is a crucial …
strategy for anti-HIV drug development. Several investigations suggest that there is a crucial …