204 related articles for article (PubMed ID: 25229183)
1. Application of the 4D fingerprint method with a robust scoring function for scaffold-hopping and drug repurposing strategies.
Hamza A; Wagner JM; Wei NN; Kwiatkowski S; Zhan CG; Watt DS; Korotkov KV
J Chem Inf Model; 2014 Oct; 54(10):2834-45. PubMed ID: 25229183
[TBL] [Abstract][Full Text] [Related]
2. Novel mycosin protease MycP₁ inhibitors identified by virtual screening and 4D fingerprints.
Hamza A; Wagner JM; Evans TJ; Frasinyuk MS; Kwiatkowski S; Zhan CG; Watt DS; Korotkov KV
J Chem Inf Model; 2014 Apr; 54(4):1166-73. PubMed ID: 24628123
[TBL] [Abstract][Full Text] [Related]
3. Discovery of Mycobacterium tuberculosis α-1,4-glucan branching enzyme (GlgB) inhibitors by structure- and ligand-based virtual screening.
Dkhar HK; Gopalsamy A; Loharch S; Kaur A; Bhutani I; Saminathan K; Bhagyaraj E; Chandra V; Swaminathan K; Agrawal P; Parkesh R; Gupta P
J Biol Chem; 2015 Jan; 290(1):76-89. PubMed ID: 25384979
[TBL] [Abstract][Full Text] [Related]
4. SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition.
Wei NN; Hamza A
J Chem Inf Model; 2014 Jan; 54(1):338-46. PubMed ID: 24328054
[TBL] [Abstract][Full Text] [Related]
5. Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against Mycobacterium tuberculosis.
Minovski N; Perdih A; Novic M; Solmajer T
J Comput Chem; 2013 Apr; 34(9):790-801. PubMed ID: 23280926
[TBL] [Abstract][Full Text] [Related]
6. Structure-based virtual screening of the nociceptin receptor: hybrid docking and shape-based approaches for improved hit identification.
Daga PR; Polgar WE; Zaveri NT
J Chem Inf Model; 2014 Oct; 54(10):2732-43. PubMed ID: 25148595
[TBL] [Abstract][Full Text] [Related]
7. Ligand based virtual screening and biological evaluation of inhibitors of chorismate mutase (Rv1885c) from Mycobacterium tuberculosis H37Rv.
Agrawal H; Kumar A; Bal NC; Siddiqi MI; Arora A
Bioorg Med Chem Lett; 2007 Jun; 17(11):3053-8. PubMed ID: 17418569
[TBL] [Abstract][Full Text] [Related]
8. New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.
Kumar A; Siddiqi MI; Miertus S
J Mol Model; 2010 Apr; 16(4):693-712. PubMed ID: 19816720
[TBL] [Abstract][Full Text] [Related]
9. The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics.
Nowosielski M; Hoffmann M; Kuron A; Korycka-Machala M; Dziadek J
J Comput Chem; 2013 Apr; 34(9):750-6. PubMed ID: 23233437
[TBL] [Abstract][Full Text] [Related]
10. Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydratase.
Petersen GO; Saxena S; Renuka J; Soni V; Yogeeswari P; Santos DS; Bizarro CV; Sriram D
J Mol Graph Model; 2015 Jul; 60():124-31. PubMed ID: 26043661
[TBL] [Abstract][Full Text] [Related]
11. Structural insight into Mycobacterium tuberculosis maltosyl transferase inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics simulations.
Sengupta S; Roy D; Bandyopadhyay S
J Biomol Struct Dyn; 2015; 33(12):2655-66. PubMed ID: 25669125
[TBL] [Abstract][Full Text] [Related]
12. Discovery of new inhibitors of Mycobacterium tuberculosis InhA enzyme using virtual screening and a 3D-pharmacophore-based approach.
Pauli I; dos Santos RN; Rostirolla DC; Martinelli LK; Ducati RG; Timmers LF; Basso LA; Santos DS; Guido RV; Andricopulo AD; Norberto de Souza O
J Chem Inf Model; 2013 Sep; 53(9):2390-401. PubMed ID: 23889525
[TBL] [Abstract][Full Text] [Related]
13. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
Greenidge PA; Kramer C; Mozziconacci JC; Sherman W
J Chem Inf Model; 2014 Oct; 54(10):2697-717. PubMed ID: 25266271
[TBL] [Abstract][Full Text] [Related]
14. Structure-Based Design and in Silico Screening of Virtual Combinatorial Library of Benzamides Inhibiting 2-trans Enoyl-Acyl Carrier Protein Reductase of
Kouman KC; Keita M; Kre N'Guessan R; Owono Owono LC; Megnassan E; Frecer V; Miertus S
Int J Mol Sci; 2019 Sep; 20(19):. PubMed ID: 31554227
[TBL] [Abstract][Full Text] [Related]
15. Virtual Screening, pharmacophore development and structure based similarity search to identify inhibitors against IdeR, a transcription factor of Mycobacterium tuberculosis.
Rohilla A; Khare G; Tyagi AK
Sci Rep; 2017 Jul; 7(1):4653. PubMed ID: 28680150
[TBL] [Abstract][Full Text] [Related]
16. New Chromane-Based Derivatives as Inhibitors of
Pini E; Poli G; Tuccinardi T; Chiarelli LR; Mori M; Gelain A; Costantino L; Villa S; Meneghetti F; Barlocco D
Molecules; 2018 Jun; 23(7):. PubMed ID: 29933627
[TBL] [Abstract][Full Text] [Related]
17. Understanding specificity of the mycosin proteases in ESX/type VII secretion by structural and functional analysis.
Wagner JM; Evans TJ; Chen J; Zhu H; Houben EN; Bitter W; Korotkov KV
J Struct Biol; 2013 Nov; 184(2):115-28. PubMed ID: 24113528
[TBL] [Abstract][Full Text] [Related]
18. A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors.
Esposito M; Szadocka S; Degiacomi G; Orena BS; Mori G; Piano V; Boldrin F; Zemanová J; Huszár S; Barros D; Ekins S; Lelièvre J; Manganelli R; Mattevi A; Pasca MR; Riccardi G; Ballell L; Mikušová K; Chiarelli LR
ACS Infect Dis; 2017 Jun; 3(6):428-437. PubMed ID: 28475832
[TBL] [Abstract][Full Text] [Related]
19. Pentapeptide boronic acid inhibitors of Mycobacterium tuberculosis MycP1 protease.
Frasinyuk MS; Kwiatkowski S; Wagner JM; Evans TJ; Reed RW; Korotkov KV; Watt DS
Bioorg Med Chem Lett; 2014 Aug; 24(15):3546-8. PubMed ID: 24915878
[TBL] [Abstract][Full Text] [Related]
20. Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening.
Hsieh JH; Yin S; Wang XS; Liu S; Dokholyan NV; Tropsha A
J Chem Inf Model; 2012 Jan; 52(1):16-28. PubMed ID: 22017385
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]