PIONEERING USE OF THE CLOUD FOR DEVELOPMENT OF COLLABORATIVE DRUG DISCOVERY ( CDD ) DATABASE - Collaborative Computational Technologies for Biomedical Research - page 347

TABLE 21.1. CDD Publicly Available Mtb Data Sets
Database Name/
Source Description Molecules

TAACF Antibacterial activity of a publicly available

library compound against Mycobacterium
tuberculosis (H37Rv) in Alamar blue
whole - cell assay

812

Ballel Tuberculosis SAR data compiled in a survey

of agents active against M. tuberculosis ,
including those with both known and
unknown modes of action [75]; updated
April 17 with TubercuList/TBDB/other
target links and improved references

49

MIC Prathipati
GVKbio

SAR MIC data from a recent publication
by Prathipati et al. at Novartis [76];
consists of a data set culled from the
GVKbio database published as
supplemental information at the journal
website

2,880

MIC Prathipati
NIAID

Literature TB MIC SAR data from a recent
publication by Prathipati et al. at Novartis
[76]; consists of a data set culled from the
NIAID website published as
supplemental information on the journal
website

3,748

MLSMR A diverse collection tested by the Southern

Research Institute against Mtb H37Rv
[77], most active compounds have dose
response and cytotoxicity data

214,507

Effi cacy data
from literature

TB effi cacy data from over 300 published
literature sources; data include PubMed
citations, targets, cells and organisms
testes, MIC, % Inhibition, EC 50 , IC 50 , etc.

6,771

Toxicity data
from literature

TB toxicity data from published literature
sources; SAR data from PubMed
references; data include PubMed citations,
targets, cells and organisms testes, cell
viability, LD 50 , CC 50 , MNTD, etc.

638

Pharmacokinetic
data

TB pharmacokinetic data from published
literature sources; data include PubMed
citations, targets, cells and organisms
tested, bioavailability, V m , V d , C max , etc.

28

Absorption data TB absorption data from Gupte et al. [78] 24

TAACF - NIAID -
CB2

Results of screening a commercial
compound library by the Southern
Research Institute to inhibit the growth
of M. tuberculosis strain H37Rv [79]

102,634

( Continued )