183 related articles for article (PubMed ID: 24923208)
1. Comparative analysis of various electrostatic potentials on docking precision against cyclin-dependent kinase 2 protein: a multiple docking approach.
Tripathi SK; Soundarya RN; Singh P; Singh SK
Chem Biol Drug Des; 2015 Feb; 85(2):107-18. PubMed ID: 24923208
[TBL] [Abstract][Full Text] [Related]
2. Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.
Du J; Sun H; Xi L; Li J; Yang Y; Liu H; Yao X
J Comput Chem; 2011 Oct; 32(13):2800-9. PubMed ID: 21717478
[TBL] [Abstract][Full Text] [Related]
3. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors.
Tripathi SK; Muttineni R; Singh SK
J Theor Biol; 2013 Oct; 334():87-100. PubMed ID: 23727278
[TBL] [Abstract][Full Text] [Related]
4. Molecular modeling studies to characterize N-phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations.
Chohan TA; Chen JJ; Qian HY; Pan YL; Chen JZ
Mol Biosyst; 2016 Apr; 12(4):1250-68. PubMed ID: 26883408
[TBL] [Abstract][Full Text] [Related]
5. Binding free energy estimation for protein-ligand complex based on MM-PBSA with various partial charge models.
Fu T; Jin Z; Xiu Z; Li G
Curr Pharm Des; 2013; 19(12):2293-307. PubMed ID: 23082979
[TBL] [Abstract][Full Text] [Related]
6. Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: prediction of binding modes and potency by QM-MM interaction, MESP and MD simulation.
Tripathi SK; Singh SK
Mol Biosyst; 2014 Aug; 10(8):2189-201. PubMed ID: 24909777
[TBL] [Abstract][Full Text] [Related]
7. Molecular simulation studies on the binding selectivity of 2-anilino-4-(thiazol-5-yl)-pyrimidines in complexes with CDK2 and CDK7.
Chohan TA; Qian HY; Pan YL; Chen JZ
Mol Biosyst; 2016 Jan; 12(1):145-61. PubMed ID: 26565382
[TBL] [Abstract][Full Text] [Related]
8. Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors.
Pasha FA; Neaz MM
J Mol Model; 2013 Feb; 19(2):879-91. PubMed ID: 23086460
[TBL] [Abstract][Full Text] [Related]
9. Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction.
Brylinski M
J Chem Inf Model; 2013 Nov; 53(11):3097-112. PubMed ID: 24171431
[TBL] [Abstract][Full Text] [Related]
10. The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors.
Araki M; Kamiya N; Sato M; Nakatsui M; Hirokawa T; Okuno Y
J Chem Inf Model; 2016 Dec; 56(12):2445-2456. PubMed ID: 28024406
[TBL] [Abstract][Full Text] [Related]
11. Atom-based and Pharmacophore-based 3D - QSAR Studies on Vitamin D Receptor (VDR).
Nagamani S; Kesavan C; Muthusamy K
Comb Chem High Throughput Screen; 2018; 21(5):329-343. PubMed ID: 29874993
[TBL] [Abstract][Full Text] [Related]
12. Accurate Prediction of Complex Structure and Affinity for a Flexible Protein Receptor and Its Inhibitor.
Bekker GJ; Kamiya N; Araki M; Fukuda I; Okuno Y; Nakamura H
J Chem Theory Comput; 2017 Jun; 13(6):2389-2399. PubMed ID: 28482660
[TBL] [Abstract][Full Text] [Related]
13. Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models.
Cotesta S; Giordanetto F; Trosset JY; Crivori P; Kroemer RT; Stouten PF; Vulpetti A
Proteins; 2005 Sep; 60(4):629-43. PubMed ID: 16028223
[TBL] [Abstract][Full Text] [Related]
14. Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines.
Brahmkshatriya PS; Dobeš P; Fanfrlik J; Rezáç J; Paruch K; Bronowska A; Lepšík M; Hobza P
Curr Comput Aided Drug Des; 2013 Mar; 9(1):118-29. PubMed ID: 23157414
[TBL] [Abstract][Full Text] [Related]
15. Jak2 inhibitor--a jackpot for pharmaceutical industries: a comprehensive computational method in the discovery of new potent Jak2 inhibitors.
Singh KhD; Naveena Q; Karthikeyan M
Mol Biosyst; 2014 Aug; 10(8):2146-59. PubMed ID: 24874539
[TBL] [Abstract][Full Text] [Related]
16. Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors.
Rao L; Zhang IY; Guo W; Feng L; Meggers E; Xu X
J Comput Chem; 2013 Jul; 34(19):1636-46. PubMed ID: 23681957
[TBL] [Abstract][Full Text] [Related]
17. Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Hylsová M; Carbain B; Fanfrlík J; Musilová L; Haldar S; Köprülüoğlu C; Ajani H; Brahmkshatriya PS; Jorda R; Kryštof V; Hobza P; Echalier A; Paruch K; Lepšík M
Eur J Med Chem; 2017 Jan; 126():1118-1128. PubMed ID: 28039837
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
Ibrahim MA
J Chem Inf Model; 2011 Oct; 51(10):2549-59. PubMed ID: 21942911
[TBL] [Abstract][Full Text] [Related]
20. Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.
Dobeš P; Fanfrlík J; Rezáč J; Otyepka M; Hobza P
J Comput Aided Mol Des; 2011 Mar; 25(3):223-35. PubMed ID: 21286784
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]