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1.
Innate sensing pathways: Defining new innate immune and inflammatory cell death pathways has shaped translational applications.
PLoS Biol
; 21(2): e3002022, 2023 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-36763683
2.
MHC2AffyPred: A machine-learning approach to estimate affinity of MHC class II peptides based on structural interaction fingerprints.
Proteins
; 91(2): 277-289, 2023 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-36116110
3.
PharmRF: A machine-learning scoring function to identify the best protein-ligand complexes for structure-based pharmacophore screening with high enrichments.
J Comput Chem
; 43(12): 847-863, 2022 05 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35301752
4.
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation.
Mol Divers
; 25(1): 421-433, 2021 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-32996011
5.
Energetic contributions of amino acid residues and its cross-talk to delineate ligand-binding mechanism.
Proteins
; 88(9): 1207-1225, 2020 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32323374
6.
A multiparametric organ toxicity predictor for drug discovery.
Toxicol Mech Methods
; 30(3): 159-166, 2020 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-31618094
7.
Cardiotonic steroids as potential Na+/K+-ATPase inhibitors - a computational study.
J Recept Signal Transduct Res
; 39(3): 226-234, 2019 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-31509043
8.
Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach.
J Theor Biol
; 439: 14-23, 2018 02 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-29197513
9.
Qualitative and quantitative pharmacophore-similarity assessment of anthranilamide-based factor Xa inhibitors: applications on similar molecules with identical biological endpoints.
J Recept Signal Transduct Res
; 36(2): 189-206, 2016.
Artículo
en Inglés
| MEDLINE | ID: mdl-26416308
10.
Compound prioritization from inverse docking experiment using receptor-centric and ligand-centric methods: a case study on Plasmodium falciparum Fab enzymes.
J Mol Recognit
; 27(4): 215-29, 2014 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-24591179
11.
Design, synthesis, biological evaluation, and molecular modeling of coumarin-piperazine derivatives as acetylcholinesterase inhibitors.
Arch Pharm (Weinheim)
; 346(11): 793-804, 2013 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-24591157
12.
Targeting leukemic stem cell subpopulation in AML using phytochemicals: An in-silico and in-vitro approach.
Comput Biol Med
; 155: 106644, 2023 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-36774886
13.
Theaflavin-3-gallate, a natural antagonist for Hsp90: In-silico and in-vitro approach.
Chem Biol Interact
; 353: 109774, 2022 Feb 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-34958756
14.
Computational investigation of ginkgetin and theaflavin as potential inhibitors of heat shock protein 90 (Hsp90).
J Biomol Struct Dyn
; 40(24): 13675-13681, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34693877
15.
Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (Mpro) inhibitor using docking and molecular dynamics simulations.
Sci Rep
; 11(1): 20295, 2021 10 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34645849
16.
An integrated computational approach to identify GC minor groove binders using various molecular docking scoring functions, dynamics simulations and binding free energy calculations.
J Biomol Struct Dyn
; 38(13): 3838-3855, 2020 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-31502527
17.
Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes.
J Mol Model
; 24(10): 282, 2018 Sep 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-30220049
18.
PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions.
J Mol Graph Model
; 79: 194-212, 2018 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29241118
19.
Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes.
Comb Chem High Throughput Screen
; 21(1): 26-40, 2018.
Artículo
en Inglés
| MEDLINE | ID: mdl-29295689
20.
Exploration of interaction zones of ß-tubulin colchicine binding domain of helminths and binding mechanism of anthelmintics.
Comput Biol Chem
; 68: 78-91, 2017 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-28259774