Molecular similarity and virtual screening. In silico methods to retrieve active analogs in the context of discovering therapeutic compounds;Similarité moléculaire et criblage virtuel: Méthodes de recherche in silico d'analogues actifs pour la découverte de composés thérapeutiques

Actualite Chimique

Volumn , Issue 9, 2000, Pages 64-67

  Horvath, Dragos ^a   Jeandenans, Catherine ^a  

^a CEREP   (France)

Author keywords

2D and 3D descriptors; Combinatorial libraries; Conformational sampling; Similarity

Indexed keywords

EID: 0034259141     PISSN: 01519093     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (15)

1. 2 v 4.0, Molecular Simulations Inc., San Diego, California.
2. Catalyst v 3.5, Molecular Simulations Inc., San Diego, California.
3. The Daylight Theory Manual, http://www.daylight.com.
4. Horvath D., Deprez B., Tartar A.T., High throughput molecular modeling using «" Fast 3D » descriptors, Act. Chim. Ther., 1997, 23, p. 55-69.
5. Matter H., Selecting optimally diverse compounds from structure databases : a validation study of two-dimensional and three-dimensional molecular descriptors, J. Med. Chem., 1997, 40, p. 1219-1229.
6. Brown R.D., Martin Y.C., The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding, J. Chem. Inf. Comp. Sci, 1996, 36, p. 572-584.
7. Hall L.H., Kier L.B., Electrotopological state indices for atom types : a novel combination of electronic, topologic and valence state information, J. Chem. Inf. Comp. Sci., 1995, 35, p. 1039-1045.
8. th National ACS Meeting, New Orleans, Louisiana, Aug. 22-26, 1999.
9. Sybyl 6.5, module Legion™, Tripos Inc., 1699 South Hanley Rd., St. Louis, Missouri, 63144, États-Unis.
10. Horvath D., « High throughput conformational sampling and fuzzy similarity metrics : a novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory », chapitre à paraître dans le livre de Ghose & Viswanadan édité par Marcel Dekker, N-Y.
11. Mason J.S., Morize I., Menard P.R., Cheney D.L., Hulme C., Labaudiniere R.F., New 4-point pharmacophore method for molecular similarity and diversity applications : overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures, J. Med. Chem., 1998, 38, p. 144-150.
12. Menard P.R., Mason J.S., Morize I., Bauerschmidt S., Chemistry space metrics in diversity analysis, library design and compound selection, J. Chem. Inf. Comp. Sci., 1998, 38, p. 1204-1213.
13. Njoroge F.G., Vibulbhan B., Rane D.F., Bishop W.R., Petrin J., Patton R., Bryant M.S., Chen K-J., Nomeir A.A., Lin C-C., King I., Liu M., Chen J., Lee S., Yaremko B., Dell J., Lipari P., Malkowski M., Li Z., Catino J., Doll R.J., Girijavallabhan V., Ganguly A.K., Structure-activity relationship of 3-substituted N-(pyridinylacetyl)-4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta [1,2-b]pyridin-11-ylidene)-piperidine inhibitors of farnesyl-protein transferase : design and synthesis of in vivo active antitumor compounds, J. Med. Chem., 1997, 40, p. 4290-4301.
14. Kaminski J.J., Rane D.F., Snow M.E., Weber L., Rothofsky M.L., Anderson S.D., Lin S.L., Identification of novel farnesyl-protein transferase inhibitors using three-dimensional database searching methods, J. Med. Chem., 1997, 40, p. 4103-4112.
15. Willett P., Barnard J.M., Downs G.M., Chemical similarity searching, J. Chem. Inf. Comp. Sci., 1998, 38, p. 983-996.