Search results

Search:
in the keywords: CORAL software

Sort By:

Limit search:

Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

100%

Toropov A., Toropova A., Raska I., Benfenati E., Gini G.

Open Chemistry

2013

vol. 11

issue 3

371-380

Abstract The CORAL software (http://www.insilico.eu/coral/) has been examined as a tool for modeling anti-HIV-1 activity by quantitative structure - activity relationships (QSAR) for three different sets: (i) TIBO derivatives (n=82) (ii) anti-HIV-1 activity of 2-amino-6-arylsulfonylbenzonitriles and their congeners (n=64), and (iii) the measured binding affinity for fullerene-based HIV-1 PR inhibitors (n=48). A new global invariant ATOMPAIR of the molecular structure which can be calculated with the simplified molecular input line entry system (SMILES) was studied. The ATOMPAIR is an indicator of the joint presence of pairs of chemical elements (F, Cl, Br, N, O, S, and P) and three types of bonds (double covalent bond, triple covalent bond, and stereo chemical bond). Six random splits into sub-training, calibration, and test set were examined for each set. For the three aforementioned sets, the use of ATOMPAIR in the modeling process improves the predictive potential of the models for six random splits. Graphical abstract [...]

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

100%

Toropov A., Toropova A., Lombardo A., Roncaglioni A., Brita N., Stella G., Benfenati E.

Open Chemistry

2012

vol. 10

issue 4

1042-1048

CORAL software (http:/www.insilico.eu/coral) has been used to build up quantitative structure-biodegradation relationships (QSPR). The normalized degradation percentage has been used as the measure of biodegradation (for diverse organic compounds, n=445). Six random splits into sub-training, calibration, and test sets were examined. For each split the QSPR one-variable linear regression model based on the SMILES-based optimal descriptors has been built up. The average values of numbers of compounds and the correlation coefficients (r2) between experimental and calculated biodegradability values of these six models for the test sets are n=88.2±11.7 and r2=0.728±0.05. These six models were further tested against a set of chemicals (n=285) for which only categorical values (biodegradable or not) were available. Thus we also evaluated the use of the model as a classifier. The average values of the sensitivity, specificity, and accuracy were 0.811±0.019, 0.795±0.024, and 0.803±0.008, respectively. [...]

Refine search results

2 Open Chemistry

1 2013

1 2012

2 Benfenati E.

2 Toropov A.

2 Toropova A.

1 Brita N.

1 Gini G.

1 Lombardo A.

1 Raska I.

1 Roncaglioni A.

1 Stella G.

Search results

Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors