1) La descarga del recurso depende de la página de origen
2) Para poder descargar el recurso, es necesario ser usuario registrado en Universia


Opción 1: Descargar recurso

Opción 2: Descargar recurso

Opción 3: Descargar recurso

Detalles del recurso

Descripción

3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC International Chemical Identifier. After this, 2.6 million compounds remain. Each database and the final one were studied in term of uniqueness, diversity, frameworks, ‘drug-like' and ‘lead-like' properties. This study also shows that there are more than 87 000 frameworks in the database. It contains 2.1 million ‘drug-like' molecules among which, more than one million are ‘lead-like'. This study has been carried out using ‘ScreeningAssistant', a software dedicated to chemical databases management and screening sets generation. Compounds are stored in a MySQL database and all the operations on this database are carried out by Java code. The druglikeness and leadlikeness are estimated with ‘in-house' scores using functions to estimate convenience to properties; unicity using the InChI code and diversity using molecular frameworks and fingerprints. The software has been conceived in order to facilitate the update of the database. ‘ScreeningAssistant' is freely available under the GPL license.

Pertenece a

Archive EduTice a CCSD electronic archive server based on P.A.O.L  

Autor(es)

Monge, Aurélien -  Arrault, Alban -  Marot, Christophe -  Morin -  Allory, Luc - 

Id.: 70865076

Idioma: inglés  - 

Versión: 1.0

Estado: Final

Palabras clave[SDV.SP.MED] Life Sciences [q -  bio]/Pharmaceutical sciences/Medication - 

Tipo de recurso: info:eu-repo/semantics/article  -  Journal articles  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

Requerimientos técnicos:  Browser: Any - 

Relación: [IsBasedOn] ISSN: 1381-1991
[IsBasedOn] EISSN: 1573-501X
[IsBasedOn] Molecular Diversity
[IsBasedOn] https://hal.archives-ouvertes.fr/hal-00079712
[IsBasedOn] Molecular Diversity, Springer Verlag, 2006, 10 (3), pp.389-403. 〈10.1007/s11030-006-9033-5〉
[References] info:eu-repo/semantics/altIdentifier/doi/10.1007/s11030-006-9033-5

Fecha de contribución: 10-ene-2018

Contacto:

Localización:
* hal-00079712
* DOI : 10.1007/s11030-006-9033-5

Otros recursos del mismo autor(es)

  1. TCCON Philippines: First Measurement Results, Satellite Data and Model Comparisons in Southeast Asia The Total Carbon Column Observing Network (TCCON) is a global network dedicated to the precise and a...
  2. In the absence of its cytosolic domain, the CD28 molecule still contributes to T cell activation International audience
  3. The paleozoic origin of enzymatic lignin decomposition reconstructed from 31 fungal genomes Wood is a major pool of organic carbon that is highly resistant to decay, owing largely to the prese...
  4. Body-related Sport and Exercise Motives and Disturbed Eating Attitudes and Behaviours in Adolescents International audience
  5. English validation of the short form of the Physical Self-Inventory (PSI-S) International audience

Aviso de cookies: Usamos cookies propias y de terceros para mejorar nuestros servicios, para análisis estadístico y para mostrarle publicidad. Si continua navegando consideramos que acepta su uso en los términos establecidos en la Política de cookies.