Chouhan M, Tiwari P, Mishra R, Gupta S, Kumar M, Abdullah Almuqri E
Front Pharmacol. 2024; 15:1403900.
PMID: 39135797
PMC: 11317409.
DOI: 10.3389/fphar.2024.1403900.
Lu Y, Yang Y, Zhu G, Zeng H, Fan Y, Guo F
Int J Biol Sci. 2023; 19(11):3360-3382.
PMID: 37496997
PMC: 10367563.
DOI: 10.7150/ijbs.83026.
Meyenburg C, Dolfus U, Briem H, Rarey M
J Comput Aided Mol Des. 2022; 37(1):1-16.
PMID: 36418668
PMC: 10032335.
DOI: 10.1007/s10822-022-00485-y.
Janin Y
Beilstein J Org Chem. 2022; 18:1355-1378.
PMID: 36247982
PMC: 9531561.
DOI: 10.3762/bjoc.18.141.
Knez D, Gobec S, Hrast M
Molecules. 2022; 27(14).
PMID: 35889355
PMC: 9320114.
DOI: 10.3390/molecules27144484.
An Evolutionary Conservation and Druggability Analysis of Enzymes Belonging to the Bacterial Shikimate Pathway.
Frlan R
Antibiotics (Basel). 2022; 11(5).
PMID: 35625318
PMC: 9137983.
DOI: 10.3390/antibiotics11050675.
Discovery of Bispecific Lead Compounds from against ZIKA NS2B-NS3 Protease and NS5 RNA Dependent RNA Polymerase Using Molecular Simulations.
Kumar S, El-Kafrawy S, Bharadwaj S, Maitra S, Alandijany T, Faizo A
Molecules. 2022; 27(8).
PMID: 35458761
PMC: 9025849.
DOI: 10.3390/molecules27082562.
Mechanistic insights into the Japanese encephalitis virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica.
Dwivedi V, Singh A, El-Kafraway S, Alandijany T, Faizo A, Bajrai L
Sci Rep. 2021; 11(1):18125.
PMID: 34518560
PMC: 8437980.
DOI: 10.1038/s41598-021-96917-0.
Automated affinity selection for rapid discovery of peptide binders.
Zhang G, Li C, Quartararo A, Loas A, Pentelute B
Chem Sci. 2021; 12(32):10817-10824.
PMID: 34447564
PMC: 8372318.
DOI: 10.1039/d1sc02587b.
Bioprospecting marine actinomycetes for antileishmanial drugs: current perspectives and future prospects.
Davies-Bolorunduro O, Osuolale O, Saibu S, Adeleye I, Aminah N
Heliyon. 2021; 7(8):e07710.
PMID: 34409179
PMC: 8361068.
DOI: 10.1016/j.heliyon.2021.e07710.
Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro.
Bharadwaj S, Dubey A, Yadava U, Mishra S, Kang S, Dwivedi V
Brief Bioinform. 2021; 22(2):1361-1377.
PMID: 33406222
PMC: 7929395.
DOI: 10.1093/bib/bbaa382.
Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1.
Lee K, Bharadwaj S, Yadava U, Kang S
Biomolecules. 2020; 10(10).
PMID: 32998374
PMC: 7650666.
DOI: 10.3390/biom10101379.
Cycloaddition Strategies for the Synthesis of Diverse Heterocyclic Spirocycles for Fragment-Based Drug Discovery.
King T, Stewart H, Mortensen K, North A, Sore H, Spring D
European J Org Chem. 2019; 2019(31-32):5219-5229.
PMID: 31598091
PMC: 6774287.
DOI: 10.1002/ejoc.201900847.
The chemical diversity and structure-based discovery of allosteric modulators for the PIF-pocket of protein kinase PDK1.
Xu X, Chen Y, Fu Q, Ni D, Zhang J, Li X
J Enzyme Inhib Med Chem. 2019; 34(1):361-374.
PMID: 30734603
PMC: 6327997.
DOI: 10.1080/14756366.2018.1553167.
Deep reinforcement learning for de novo drug design.
Popova M, Isayev O, Tropsha A
Sci Adv. 2018; 4(7):eaap7885.
PMID: 30050984
PMC: 6059760.
DOI: 10.1126/sciadv.aap7885.
Improving small molecule virtual screening strategies for the next generation of therapeutics.
Wingert B, Camacho C
Curr Opin Chem Biol. 2018; 44:87-92.
PMID: 29920436
PMC: 6089075.
DOI: 10.1016/j.cbpa.2018.06.006.
NMR-Fragment Based Virtual Screening: A Brief Overview.
Singh M, Tam B, Akabayov B
Molecules. 2018; 23(2).
PMID: 29370102
PMC: 6017141.
DOI: 10.3390/molecules23020233.
Impact of a five-dimensional framework on R&D productivity at AstraZeneca.
Morgan P, Brown D, Lennard S, Anderton M, Barrett J, Eriksson U
Nat Rev Drug Discov. 2018; 17(3):167-181.
PMID: 29348681
DOI: 10.1038/nrd.2017.244.
In search of a small molecule agonist of the relaxin receptor RXFP1 for the treatment of liver fibrosis.
McBride A, Hoy A, Bamford M, Mossakowska D, Ruediger M, Griggs J
Sci Rep. 2017; 7(1):10806.
PMID: 28883402
PMC: 5589886.
DOI: 10.1038/s41598-017-10521-9.
Parallel Chemistry Approach to Identify Novel Nuclear Receptor Ligands Based on the GW0742 Scaffold.
Teske K, Rai G, Nandhikonda P, Sidhu P, Feleke B, Simeonov A
ACS Comb Sci. 2017; 19(10):646-656.
PMID: 28825467
PMC: 5643073.
DOI: 10.1021/acscombsci.7b00066.