166 related articles for article (PubMed ID: 38395961)
1. "DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.
Manelfi C; Tazzari V; Lunghini F; Cerchia C; Fava A; Pedretti A; Stouten PFW; Vistoli G; Beccari AR
J Cheminform; 2024 Feb; 16(1):21. PubMed ID: 38395961
[TBL] [Abstract][Full Text] [Related]
2. Scopy: an integrated negative design python library for desirable HTS/VS database design.
Yang ZY; Yang ZJ; Lu AP; Hou TJ; Cao DS
Brief Bioinform; 2021 May; 22(3):. PubMed ID: 32892221
[TBL] [Abstract][Full Text] [Related]
3. Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development.
Seo M; Shin HK; Myung Y; Hwang S; No KT
J Cheminform; 2020 Jan; 12(1):6. PubMed ID: 33431009
[TBL] [Abstract][Full Text] [Related]
4. "Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.
Manelfi C; Gemei M; Talarico C; Cerchia C; Fava A; Lunghini F; Beccari AR
J Cheminform; 2021; 13():54. PubMed ID: 34301327
[TBL] [Abstract][Full Text] [Related]
5. How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space.
Koutsoukas A; Paricharak S; Galloway WR; Spring DR; Ijzerman AP; Glen RC; Marcus D; Bender A
J Chem Inf Model; 2014 Jan; 54(1):230-42. PubMed ID: 24289493
[TBL] [Abstract][Full Text] [Related]
6. Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives.
Moshawih S; Goh HP; Kifli N; Idris AC; Yassin H; Kotra V; Goh KW; Liew KB; Ming LC
Chem Biol Drug Des; 2022 Aug; 100(2):185-217. PubMed ID: 35490393
[TBL] [Abstract][Full Text] [Related]
7. Electronic van der Waals surface property descriptors and genetic algorithms for developing structure-activity correlations in olfactory databases.
Lavine BK; Davidson CE; Breneman C; Katt W; Sundling CM
J Chem Inf Comput Sci; 2003; 43(6):1890-905. PubMed ID: 14632438
[TBL] [Abstract][Full Text] [Related]
8. HATS5m as an Example of GETAWAY Molecular Descriptor in Assessing the Similarity/Diversity of the Structural Features of 4-Thiazolidinone.
Zapadka M; Dekowski P; Kupcewicz B
Int J Mol Sci; 2022 Jun; 23(12):. PubMed ID: 35743020
[TBL] [Abstract][Full Text] [Related]
9. A cheminformatic study on chemical space characterization and diversity analysis of 5-LOX inhibitors.
Ahamed TKS; Muraleedharan K
J Mol Graph Model; 2020 Nov; 100():107699. PubMed ID: 32799052
[TBL] [Abstract][Full Text] [Related]
10. Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties.
Guha R; Velegol D
J Cheminform; 2023 May; 15(1):54. PubMed ID: 37211605
[TBL] [Abstract][Full Text] [Related]
11. AMBIT-SMARTS: Efficient Searching of Chemical Structures and Fragments.
Jeliazkova N; Kochev N
Mol Inform; 2011 Aug; 30(8):707-20. PubMed ID: 27467262
[TBL] [Abstract][Full Text] [Related]
12. Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.
Wu Z; Jiang D; Hsieh CY; Chen G; Liao B; Cao D; Hou T
Brief Bioinform; 2021 Sep; 22(5):. PubMed ID: 33866354
[TBL] [Abstract][Full Text] [Related]
13. In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint.
Cao DS; Hu QN; Xu QS; Yang YN; Zhao JC; Lu HM; Zhang LX; Liang YZ
Anal Chim Acta; 2011 Apr; 692(1-2):50-6. PubMed ID: 21501711
[TBL] [Abstract][Full Text] [Related]
14. A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets.
Shen MY; Su BH; Esposito EX; Hopfinger AJ; Tseng YJ
Chem Res Toxicol; 2011 Jun; 24(6):934-49. PubMed ID: 21504223
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Machine learning prediction of empirical polarity using SMILES encoding of organic solvents.
Saini V
Mol Divers; 2023 Oct; 27(5):2331-2343. PubMed ID: 36334165
[TBL] [Abstract][Full Text] [Related]
17. Artificial intelligence to deep learning: machine intelligence approach for drug discovery.
Gupta R; Srivastava D; Sahu M; Tiwari S; Ambasta RK; Kumar P
Mol Divers; 2021 Aug; 25(3):1315-1360. PubMed ID: 33844136
[TBL] [Abstract][Full Text] [Related]
18. Sachem: a chemical cartridge for high-performance substructure search.
Kratochvíl M; Vondrášek J; Galgonek J
J Cheminform; 2018 May; 10(1):27. PubMed ID: 29797000
[TBL] [Abstract][Full Text] [Related]
19. Role of Open Source Tools and Resources in Virtual Screening for Drug Discovery.
Karthikeyan M; Vyas R
Comb Chem High Throughput Screen; 2015; 18(6):528-43. PubMed ID: 26138575
[TBL] [Abstract][Full Text] [Related]
20.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
[Next] [New Search]