Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 163

1.

Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors.

Khan K, Kar S, Sanderson H, Roy K, Leszczynski J.

Mol Inform. 2018 Nov 25. doi: 10.1002/minf.201800078. [Epub ahead of print]

PMID:
30474352
2.

QSPR modelling for prediction of glass transition temperature of diverse polymers.

Khan PM, Roy K.

SAR QSAR Environ Res. 2018 Dec;29(12):935-956. doi: 10.1080/1062936X.2018.1536078. Epub 2018 Nov 5.

PMID:
30392386
3.

Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds.

Khan K, Benfenati E, Roy K.

Ecotoxicol Environ Saf. 2019 Jan 30;168:287-297. doi: 10.1016/j.ecoenv.2018.10.060. Epub 2018 Nov 1.

PMID:
30390527
4.

Current approaches for choosing feature selection and learning algorithms in quantitative structure-activity relationships (QSAR).

Khan PM, Roy K.

Expert Opin Drug Discov. 2018 Dec;13(12):1075-1089. doi: 10.1080/17460441.2018.1542428. Epub 2018 Nov 3.

PMID:
30372648
5.

Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling.

Ojha PK, Kar S, Roy K, Leszczynski J.

Nanotoxicology. 2018 Oct 25:1-21. doi: 10.1080/17435390.2018.1529836. [Epub ahead of print]

PMID:
30354872
6.
7.

Design of antimalarial transmission blocking agents: Pharmacophore mapping of ligands active against stage-V mature gametocytes of Plasmodium falciparum.

Aher RB, Roy K.

J Biomol Struct Dyn. 2018 Nov 13:1-14. doi: 10.1080/07391102.2018.1524333. [Epub ahead of print]

PMID:
30238847
8.

Molecular diversity: at a crossroads.

Li HY, Roy K.

Mol Divers. 2018 Aug;22(3):543. doi: 10.1007/s11030-018-9858-8. No abstract available.

PMID:
30030780
9.

Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.

Kar S, Roy K, Leszczynski J.

Methods Mol Biol. 2018;1800:395-443. doi: 10.1007/978-1-4939-7899-1_19.

PMID:
29934904
10.

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.

Kar S, Roy K, Leszczynski J.

Methods Mol Biol. 2018;1800:141-169. doi: 10.1007/978-1-4939-7899-1_6.

PMID:
29934891
11.

Identifying natural compounds as multi-target-directed ligands against Alzheimer's disease: an in silico approach.

Ambure P, Bhat J, Puzyn T, Roy K.

J Biomol Struct Dyn. 2018 Apr 23:1-25. doi: 10.1080/07391102.2018.1456975. [Epub ahead of print]

PMID:
29578387
12.

Greener chemicals for the future: QSAR modelling of the PBT index using ETA descriptors.

De P, Roy K.

SAR QSAR Environ Res. 2018 Apr;29(4):319-337. doi: 10.1080/1062936X.2018.1436086.

PMID:
29457543
13.

Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds.

Brandão GC, Rocha Missias FC, Arantes LM, Soares LF, Roy KK, Doerksen RJ, Braga de Oliveira A, Pereira GR.

Eur J Med Chem. 2018 Feb 10;145:191-205. doi: 10.1016/j.ejmech.2017.12.051. Epub 2017 Dec 24.

PMID:
29324340
14.

Selective Cannabinoid 2 Receptor Stimulation Reduces Tubular Epithelial Cell Damage after Renal Ischemia-Reperfusion Injury.

Pressly JD, Mustafa SM, Adibi AH, Alghamdi S, Pandey P, Roy KK, Doerksen RJ, Moore BM Jr, Park F.

J Pharmacol Exp Ther. 2018 Feb;364(2):287-299. doi: 10.1124/jpet.117.245522. Epub 2017 Nov 29.

PMID:
29187590
15.

Ecotoxicological modelling of cosmetics for aquatic organisms: A QSTR approach.

Khan K, Roy K.

SAR QSAR Environ Res. 2017 Jul;28(7):567-594. doi: 10.1080/1062936X.2017.1352621. Epub 2017 Aug 7.

PMID:
28780892
16.

Targeting the active sites of malarial proteases for antimalarial drug discovery: approaches, progress and challenges.

Roy KK.

Int J Antimicrob Agents. 2017 Sep;50(3):287-302. doi: 10.1016/j.ijantimicag.2017.04.006. Epub 2017 Jun 28. Review.

PMID:
28668681
17.

Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.

Kar S, Sepúlveda MS, Roy K, Leszczynski J.

Chemosphere. 2017 Oct;184:514-523. doi: 10.1016/j.chemosphere.2017.06.024. Epub 2017 Jun 9.

PMID:
28622647
18.

A Comparative Study on Selective PPAR Modulators through Quantitative Structure-activity Relationship, Pharmacophore and Docking Analyses.

Nandy A, Roy K, Saha A.

Curr Comput Aided Drug Des. 2018;14(1):54-67. doi: 10.2174/1573409913666170609094145.

PMID:
28595521
20.

Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules.

Ojha PK, Roy K.

Food Chem Toxicol. 2018 Feb;112:551-562. doi: 10.1016/j.fct.2017.03.043. Epub 2017 Mar 24.

PMID:
28344088

Supplemental Content

Loading ...
Support Center