Sentence examples for molecules were downloaded from inspiring English sources

To illustrate the functionalities of camb for compound property modelling, the aqueous solubility values for 1,708 small molecules were downloaded [41].

DrugBank provides a list of FDA-approved drug targets, among which all protein sequences of drug targets of small molecules were downloaded.

Structure files of molecules were downloaded from PubChem [18] Compound database, ChEMBL [19] and ChemSpider [20], or produced by ISIS Draw 2.5 (MDL Information Systems , Inc.

The detailed procedures for the data set preparation are as follows: (I) DrugBank provides a list of FDA-approved drug targets, among which all protein sequences of drug targets of small molecules were downloaded.

The experimental 3-D structures of small molecules were downloaded from the Molecular Modeling Database (MMDB) ligand dataset [45, 46] as available from the PubChem Substance database at the National Center for Biotechnology Information (NCBI) (as of July 1 , 2010.

The molecules were downloaded from the ZINC database which contains commercially available drug-like molecules [ 24].

The NCI molecules are downloaded from NCI (http://dtp.nci.nih.gov/branches/dscb/repo_open.html) and consist of 1597 molecules from the Diversity Set III, 97 from the Approved Oncology Drugs Set IV, and 118 from the Natural Product Set II (total 1812 NCI molecules).

The dataset of 2643 molecules was downloaded from the CDD Public Access (https://www.collaborativedrug.com/pages/public_access) as an sdf and then a 3D database was created in Discovery Studio using FAST conformer generation with up to 255 conformations.

9. DrugBank approved: Approved small molecule drugs were downloaded directly from the site as set of SD files.

The gene expression profiles of the 1309 small-molecule drugs or compounds were downloaded from the Broad Institute Connectivity Map Build02 (http://www.broadinstitute.org/cmap/) [ 12], and the size of total data is up to 45 GB.

The uploaded molecules can be downloaded in both SMILES and SDF formats by clicking the download button, which is on the right of the displayed file name.