733 related articles for article (PubMed ID: 21425294)
1. PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints.
Yap CW
J Comput Chem; 2011 May; 32(7):1466-74. PubMed ID: 21425294
[TBL] [Abstract][Full Text] [Related]
2. How similar are similarity searching methods? A principal component analysis of molecular descriptor space.
Bender A; Jenkins JL; Scheiber J; Sukuru SC; Glick M; Davies JW
J Chem Inf Model; 2009 Jan; 49(1):108-19. PubMed ID: 19123924
[TBL] [Abstract][Full Text] [Related]
3. Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes.
Bonachéra F; Parent B; Barbosa F; Froloff N; Horvath D
J Chem Inf Model; 2006; 46(6):2457-77. PubMed ID: 17125187
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage.
Su BH; Shen MY; Esposito EX; Hopfinger AJ; Tseng YJ
J Chem Inf Model; 2010 Jul; 50(7):1304-18. PubMed ID: 20565102
[TBL] [Abstract][Full Text] [Related]
6. Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool "PaDEL-Descriptor".
Pramanik S; Roy K
Environ Sci Pollut Res Int; 2014 Feb; 21(4):2955-65. PubMed ID: 24170502
[TBL] [Abstract][Full Text] [Related]
7. Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics.
Sykora VJ; Leahy DE
J Chem Inf Model; 2008 Oct; 48(10):1931-42. PubMed ID: 18803371
[TBL] [Abstract][Full Text] [Related]
8. Computational prediction of solubilizers' effect on partitioning.
Hoest J; Christensen IT; Jørgensen FS; Hovgaard L; Frokjaer S
Int J Pharm; 2007 Feb; 329(1-2):46-52. PubMed ID: 17045434
[TBL] [Abstract][Full Text] [Related]
9. Molecular descriptors influencing melting point and their role in classification of solid drugs.
Bergström CA; Norinder U; Luthman K; Artursson P
J Chem Inf Comput Sci; 2003; 43(4):1177-85. PubMed ID: 12870909
[TBL] [Abstract][Full Text] [Related]
10. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors.
Patterson DE; Cramer RD; Ferguson AM; Clark RD; Weinberger LE
J Med Chem; 1996 Aug; 39(16):3049-59. PubMed ID: 8759626
[TBL] [Abstract][Full Text] [Related]
11. Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors.
Marrero-Ponce Y
J Chem Inf Comput Sci; 2004; 44(6):2010-26. PubMed ID: 15554670
[TBL] [Abstract][Full Text] [Related]
12. PyDPI: freely available python package for chemoinformatics, bioinformatics, and chemogenomics studies.
Cao DS; Liang YZ; Yan J; Tan GS; Xu QS; Liu S
J Chem Inf Model; 2013 Nov; 53(11):3086-96. PubMed ID: 24047419
[TBL] [Abstract][Full Text] [Related]
13. Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties.
Gupta RR; Gifford EM; Liston T; Waller CL; Hohman M; Bunin BA; Ekins S
Drug Metab Dispos; 2010 Nov; 38(11):2083-90. PubMed ID: 20693417
[TBL] [Abstract][Full Text] [Related]
14. ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.
Dong J; Cao DS; Miao HY; Liu S; Deng BC; Yun YH; Wang NN; Lu AP; Zeng WB; Chen AF
J Cheminform; 2015; 7():60. PubMed ID: 26664458
[TBL] [Abstract][Full Text] [Related]
15. A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication.
Bender A; Glen RC
J Chem Inf Model; 2005; 45(5):1369-75. PubMed ID: 16180913
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics.
Hong H; Xie Q; Ge W; Qian F; Fang H; Shi L; Su Z; Perkins R; Tong W
J Chem Inf Model; 2008 Jul; 48(7):1337-44. PubMed ID: 18564836
[TBL] [Abstract][Full Text] [Related]
18. ChemSuite: A package for chemoinformatics calculations and machine learning.
Tangadpalliwar SR; Vishwakarma S; Nimbalkar R; Garg P
Chem Biol Drug Des; 2019 May; 93(5):960-964. PubMed ID: 30637953
[TBL] [Abstract][Full Text] [Related]
19. Simple idea to generate fragment and pharmacophore descriptors and their implications in chemical informatics.
Catana C
J Chem Inf Model; 2009 Mar; 49(3):543-8. PubMed ID: 19243168
[TBL] [Abstract][Full Text] [Related]
20. Sharing chemical information without sharing chemical structure.
Masek BB; Shen L; Smith KM; Pearlman RS
J Chem Inf Model; 2008 Feb; 48(2):256-61. PubMed ID: 18254609
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
