On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design
K Roy, I Mitra - Combinatorial chemistry & high throughput …, 2011 - ingentaconnect.com
Quantitative structure-activity relationships (QSARs) have important applications in drug
discovery research, environmental fate modeling, property prediction, etc. Validation has …
discovery research, environmental fate modeling, property prediction, etc. Validation has …
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 …
Electrotopological state atom (E-state) index in drug design, QSAR, property prediction and toxicity assessment
K Roy, I Mitra - Current computer-aided drug design, 2012 - ingentaconnect.com
Over the last two decades, a great deal of research has been oriented towards
determination of correlation between molecular structures and a variety of responses …
determination of correlation between molecular structures and a variety of responses …
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 …
[图书][B] Chemometrics applications and research: QSAR in medicinal chemistry
AG Mercader, PR Duchowicz, PM Sivakumar - 2016 - books.google.com
This important new book provides innovative material, including peer-reviewed chapters
and survey articles on new applied research and development, in the scientifically important …
and survey articles on new applied research and development, in the scientifically important …
In silico study of M18 aspartyl amino peptidase (M18AAP) of Plasmodium vivax as an antimalarial drug target
S Rout, RK Mahapatra - Bioorganic & Medicinal Chemistry, 2019 - Elsevier
Plasmodium vivax (Pv) is the second most malaria causing pathogen among Plasmodium
species. M18 aspartic aminopeptidase (M18AAP) protein is a single gene copy present in …
species. M18 aspartic aminopeptidase (M18AAP) protein is a single gene copy present in …
Development predictive QSAR models for artemisinin analogues by various feature selection methods: A comparative study
F Abbasitabar, V Zare-Shahabadi - SAR and QSAR in …, 2012 - Taylor & Francis
Quantitative structure–activity relationship (QSAR) models were derived for 179 analogues
of artemisinin, a potent antimalarial agent. The activities of these compounds were …
of artemisinin, a potent antimalarial agent. The activities of these compounds were …
QSAR studies on imidazopyridazine derivatives as PfPK7 inhibitors
NK Sahu, S Shahi, MC Sharma, DV Kohli - Molecular Simulation, 2011 - Taylor & Francis
Quantitative structure–activity relationship (QSAR) studies were carried out on a series of 35
recently synthesised imidazopyridazine derivatives to investigate the structural requirements …
recently synthesised imidazopyridazine derivatives to investigate the structural requirements …
Structural insight for imidazopyridazines as malarial kinase PfPK7 inhibitors using QSAR techniques
NK Sahu, DV Kohli - Medicinal Chemistry, 2012 - ingentaconnect.com
With a view to the rational design of a selected series of 35 imidazopyridazine derivatives,
2D and 3D QSAR models have been developed for the prediction of antimalarial activity …
2D and 3D QSAR models have been developed for the prediction of antimalarial activity …
[PDF][PDF] 2D QSAR and Molecular docking studies of chloroquine-thiazolidinone derivatives as potential pfLDH inhibitors of Plasmodium falciparum
Malaria is one of the eminent threats and challenges facing our mankind presently. There
are few targets currently for antimalarial drugs. Lactate dehydrogenase enzyme is a new …
are few targets currently for antimalarial drugs. Lactate dehydrogenase enzyme is a new …