105 related articles for article (PubMed ID: 12653510)
1. Comparison of ranking methods for virtual screening in lead-discovery programs.
Wilton D; Willett P; Lawson K; Mullier G
J Chem Inf Comput Sci; 2003; 43(2):469-74. PubMed ID: 12653510
[TBL] [Abstract][Full Text] [Related]
2. Virtual screening using binary kernel discrimination: analysis of pesticide data.
Wilton DJ; Harrison RF; Willett P; Delaney J; Lawson K; Mullier G
J Chem Inf Model; 2006; 46(2):471-7. PubMed ID: 16562974
[TBL] [Abstract][Full Text] [Related]
3. Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance.
Bender A; Mussa HY; Glen RC; Reiling S
J Chem Inf Comput Sci; 2004; 44(5):1708-18. PubMed ID: 15446830
[TBL] [Abstract][Full Text] [Related]
4. Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures.
Hert J; Willett P; Wilton DJ; Acklin P; Azzaoui K; Jacoby E; Schuffenhauer A
J Chem Inf Comput Sci; 2004; 44(3):1177-85. PubMed ID: 15154787
[TBL] [Abstract][Full Text] [Related]
5. Support-vector-machine-based ranking significantly improves the effectiveness of similarity searching using 2D fingerprints and multiple reference compounds.
Geppert H; Horváth T; Gärtner T; Wrobel S; Bajorath J
J Chem Inf Model; 2008 Apr; 48(4):742-6. PubMed ID: 18318473
[TBL] [Abstract][Full Text] [Related]
6. New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching.
Hert J; Willett P; Wilton DJ; Acklin P; Azzaoui K; Jacoby E; Schuffenhauer A
J Chem Inf Model; 2006; 46(2):462-70. PubMed ID: 16562973
[TBL] [Abstract][Full Text] [Related]
7. Prediction of ion channel activity using binary kernel discrimination.
Willett P; Wilton D; Hartzoulakis B; Tang R; Ford J; Madge D
J Chem Inf Model; 2007; 47(5):1961-6. PubMed ID: 17622131
[TBL] [Abstract][Full Text] [Related]
8. Ranking chemical structures for drug discovery: a new machine learning approach.
Agarwal S; Dugar D; Sengupta S
J Chem Inf Model; 2010 May; 50(5):716-31. PubMed ID: 20387860
[TBL] [Abstract][Full Text] [Related]
9. The reduced graph descriptor in virtual screening and data-driven clustering of high-throughput screening data.
Harper G; Bravi GS; Pickett SD; Hussain J; Green DV
J Chem Inf Comput Sci; 2004; 44(6):2145-56. PubMed ID: 15554685
[TBL] [Abstract][Full Text] [Related]
10. Introduction of a generally applicable method to estimate retrieval of active molecules for similarity searching using fingerprints.
Vogt M; Bajorath J
ChemMedChem; 2007 Sep; 2(9):1311-20. PubMed ID: 17562536
[TBL] [Abstract][Full Text] [Related]
11. Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors.
Wassermann AM; Geppert H; Bajorath J
J Chem Inf Model; 2009 Mar; 49(3):582-92. PubMed ID: 19249858
[TBL] [Abstract][Full Text] [Related]
12. Virtual screening using binary kernel discrimination: effect of noisy training data and the optimization of performance.
Chen B; Harrison RF; Pasupa K; Willett P; Wilton DJ; Wood DJ; Lewell XQ
J Chem Inf Model; 2006; 46(2):478-86. PubMed ID: 16562975
[TBL] [Abstract][Full Text] [Related]
13. Rendering conventional molecular fingerprints for virtual screening independent of molecular complexity and size effects.
Nisius B; Bajorath J
ChemMedChem; 2010 Jun; 5(6):859-68. PubMed ID: 20425878
[TBL] [Abstract][Full Text] [Related]
14. Scoring ligand similarity in structure-based virtual screening.
Zavodszky MI; Rohatgi A; Van Voorst JR; Yan H; Kuhn LA
J Mol Recognit; 2009; 22(4):280-92. PubMed ID: 19235177
[TBL] [Abstract][Full Text] [Related]
15. Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: design of DynaMAD and comparison with MAD and DMC.
Eckert H; Vogt I; Bajorath J
J Chem Inf Model; 2006; 46(4):1623-34. PubMed ID: 16859294
[TBL] [Abstract][Full Text] [Related]
16. Critical comparison of virtual screening methods against the MUV data set.
Tiikkainen P; Markt P; Wolber G; Kirchmair J; Distinto S; Poso A; Kallioniemi O
J Chem Inf Model; 2009 Oct; 49(10):2168-78. PubMed ID: 19799417
[TBL] [Abstract][Full Text] [Related]
17. Inverse frequency weighting of fragments for similarity-based virtual screening.
Arif SM; Holliday JD; Willett P
J Chem Inf Model; 2010 Aug; 50(8):1340-9. PubMed ID: 20672867
[TBL] [Abstract][Full Text] [Related]
18. The pharmacophore kernel for virtual screening with support vector machines.
Mahé P; Ralaivola L; Stoven V; Vert JP
J Chem Inf Model; 2006; 46(5):2003-14. PubMed ID: 16995731
[TBL] [Abstract][Full Text] [Related]
19. Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.
Vogt M; Bajorath J
Chem Biol Drug Des; 2008 Jan; 71(1):8-14. PubMed ID: 18069988
[TBL] [Abstract][Full Text] [Related]
20. Lead finder: an approach to improve accuracy of protein-ligand docking, binding energy estimation, and virtual screening.
Stroganov OV; Novikov FN; Stroylov VS; Kulkov V; Chilov GG
J Chem Inf Model; 2008 Dec; 48(12):2371-85. PubMed ID: 19007114
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
