163 related articles for article (PubMed ID: 32383599)
21. Structure-Based Virtual Screening of High-Affinity ATP-Competitive Inhibitors Against Human Lemur Tyrosine Kinase-3 (LMTK3) Domain: A Novel Therapeutic Target for Breast Cancer.
Sarma H; Mattaparthi VSK
Interdiscip Sci; 2019 Sep; 11(3):527-541. PubMed ID: 30066129
[TBL] [Abstract][Full Text] [Related]
22. Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies.
Henry SP; Liosi ME; Ippolito JA; Cutrona KJ; Krimmer SG; Newton AS; Schlessinger J; Jorgensen WL
ACS Med Chem Lett; 2022 May; 13(5):819-826. PubMed ID: 35586418
[TBL] [Abstract][Full Text] [Related]
23. A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin.
Zhang X; Perez-Sanchez H; Lightstone FC
Curr Top Med Chem; 2017; 17(14):1631-1639. PubMed ID: 27852201
[TBL] [Abstract][Full Text] [Related]
24. Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes.
Sándor M; Kiss R; Keseru GM
J Chem Inf Model; 2010 Jun; 50(6):1165-72. PubMed ID: 20459088
[TBL] [Abstract][Full Text] [Related]
25. Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives.
Aksoydan B; Kantarcioglu I; Erol I; Salmas RE; Durdagi S
J Mol Graph Model; 2018 Jan; 79():103-117. PubMed ID: 29156380
[TBL] [Abstract][Full Text] [Related]
26. Binding estimation after refinement, a new automated procedure for the refinement and rescoring of docked ligands in virtual screening.
Rastelli G; Degliesposti G; Del Rio A; Sgobba M
Chem Biol Drug Des; 2009 Mar; 73(3):283-6. PubMed ID: 19207463
[TBL] [Abstract][Full Text] [Related]
27. Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant.
Newton AS; Liosi ME; Henry SP; Deiana L; Faver JC; Krimmer SG; Puleo DE; Schlessinger J; Jorgensen WL
Tetrahedron Lett; 2021 Aug; 77():. PubMed ID: 34393283
[TBL] [Abstract][Full Text] [Related]
28. Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening.
Pentikäinen OT; Postila PA
Methods Mol Biol; 2021; 2266():141-154. PubMed ID: 33759125
[TBL] [Abstract][Full Text] [Related]
29. New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2.
Ferrara P; Curioni A; Vangrevelinghe E; Meyer T; Mordasini T; Andreoni W; Acklin P; Jacoby E
J Chem Inf Model; 2006; 46(1):254-63. PubMed ID: 16426061
[TBL] [Abstract][Full Text] [Related]
30. Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
McNally R; Li Q; Li K; Dekker C; Vangrevelinghe E; Jones M; Chène P; Machauer R; Radimerski T; Eck MJ
ACS Chem Biol; 2019 Apr; 14(4):587-593. PubMed ID: 30763067
[TBL] [Abstract][Full Text] [Related]
31. Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.
Mirza SB; Salmas RE; Fatmi MQ; Durdagi S
J Mol Graph Model; 2016 May; 66():99-107. PubMed ID: 27054972
[TBL] [Abstract][Full Text] [Related]
32. Identification of Potential JNK3 Inhibitors: A Combined Approach Using Molecular Docking and Deep Learning-Based Virtual Screening.
Yao C; Shen Z; Shen L; Kadier K; Zhao J; Guo Y; Xu L; Cao J; Dong X; Yang B
Pharmaceuticals (Basel); 2023 Oct; 16(10):. PubMed ID: 37895928
[TBL] [Abstract][Full Text] [Related]
33. Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.
Wang Z; Sun H; Yao X; Li D; Xu L; Li Y; Tian S; Hou T
Phys Chem Chem Phys; 2016 May; 18(18):12964-75. PubMed ID: 27108770
[TBL] [Abstract][Full Text] [Related]
34. Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015.
Kumar A; Zhang KY
J Comput Aided Mol Des; 2016 Sep; 30(9):685-693. PubMed ID: 27484214
[TBL] [Abstract][Full Text] [Related]
35. LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening.
Tran-Nguyen VK; Jacquemard C; Rognan D
J Chem Inf Model; 2020 Sep; 60(9):4263-4273. PubMed ID: 32282202
[TBL] [Abstract][Full Text] [Related]
36. Structure-guided screening of chemical database to identify NS3-NS2B inhibitors for effective therapeutic application in dengue infection.
Bhowmick S; Alissa SA; Wabaidur SM; Chikhale RV; Islam MA
J Mol Recognit; 2020 Jul; 33(7):e2838. PubMed ID: 32060998
[TBL] [Abstract][Full Text] [Related]
37. SeleX-CS: a new consensus scoring algorithm for hit discovery and lead optimization.
Bar-Haim S; Aharon A; Ben-Moshe T; Marantz Y; Senderowitz H
J Chem Inf Model; 2009 Mar; 49(3):623-33. PubMed ID: 19231809
[TBL] [Abstract][Full Text] [Related]
38. Design of ligand binding to an engineered protein cavity using virtual screening and thermal up-shift evaluation.
Machicado C; López-Llano J; Cuesta-López S; Bueno M; Sancho J
J Comput Aided Mol Des; 2005 Jun; 19(6):421-43. PubMed ID: 16231201
[TBL] [Abstract][Full Text] [Related]
39. Investigation of MM-PBSA rescoring of docking poses.
Thompson DC; Humblet C; Joseph-McCarthy D
J Chem Inf Model; 2008 May; 48(5):1081-91. PubMed ID: 18465849
[TBL] [Abstract][Full Text] [Related]
40. GLIMPSED: An Improved Docking Protocol for Cognate Docking.
Rizzi A; Ciacci A; Capelli AM
Mol Inform; 2016 Sep; 35(8-9):350-7. PubMed ID: 27546039
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
