PMID- 21143181
OWN - NLM
STAT- MEDLINE
DCOM- 20111108
LR  - 20190923
IS  - 1875-5402 (Electronic)
IS  - 1386-2073 (Linking)
VI  - 14
IP  - 6
DP  - 2011 Jul
TI  - Centralizing discovery information: from logistics to knowledge at a public 
      organization.
PG  - 429-49
AB  - Due to the huge amount of data generated in drug discovery programs, their 
      success strongly depends on both the workflows and platforms to manage and, more 
      importantly, to integrate different chemical and biological data sources. At 
      Experimental Therapeutics Program in the Spanish National Cancer Research Center 
      (CNIO), we have addressed our efforts in the design and optimal implementation of 
      those key processes that enable dynamic workflows and interfaces between the 
      different information blocks. Our approach focuses on the development of a common 
      chemical and biological repository (CCBR) that gathers all data that pass quality 
      control criteria. An integral web application (WACBIP) was designed to query 
      against CCBR while providing decision making tools. Currently, our CCBR contains 
      more than 43,000 unique structures as well as experimental data from more than 
      350 different biological assays. As input sources of the CCBR, we federated a 
      series of Laboratory Information Management Systems (LIMS) which cover sections 
      as follows: chemical synthesis, analytical department, compound logistics, 
      biochemical and cellular data (including high-throughput and high-content 
      screenings; HTS and HCS), computational chemistry (in-silico chemogenomics and 
      physico-chemical profiling) and in-vivo pharmacology. With regard to the last 
      section, an integral In-Vivo Management e-Biobook (IVMB) that handles the entire 
      workflow of in-vivo labs was designed and implemented. Herein we describe the 
      processes and tools that we have developed and implemented, balancing purchase 
      and development, for centralizing discovery information as well as providing 
      decision-making and project management tools - a clear unmet need in public 
      organizations and networks.
FAU - Urbano-Cuadrado, Manuel
AU  - Urbano-Cuadrado M
AD  - Drug Discovery Informatics Section, Medicinal Chemistry Department, Experimental 
      Therapeutics Program, Spanish National Cancer Research Centre (CNIO), C/ Melchor 
      Fernandez Almagro, 3, E-28029 Madrid, Spain.
FAU - Rabal, Obdulia
AU  - Rabal O
FAU - Oyarzabal, Julen
AU  - Oyarzabal J
LA  - eng
PT  - Journal Article
PL  - United Arab Emirates
TA  - Comb Chem High Throughput Screen
JT  - Combinatorial chemistry & high throughput screening
JID - 9810948
SB  - IM
MH  - Database Management Systems/*trends
MH  - Databases, Factual/*trends
MH  - Drug Discovery/*trends
MH  - Internet/trends
MH  - Workflow
EDAT- 2010/12/15 06:00
MHDA- 2011/11/09 06:00
CRDT- 2010/12/15 06:00
PHST- 2010/04/06 00:00 [received]
PHST- 2010/08/11 00:00 [accepted]
PHST- 2010/12/15 06:00 [entrez]
PHST- 2010/12/15 06:00 [pubmed]
PHST- 2011/11/09 06:00 [medline]
AID - BSP/CCHTS/E- Pub/00134 [pii]
AID - 10.2174/138620711795767848 [doi]
PST - ppublish
SO  - Comb Chem High Throughput Screen. 2011 Jul;14(6):429-49. doi: 
      10.2174/138620711795767848.