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Similarity-based modeling in large-scale prediction of drug-drug interactions
TLDR
A protocol applicable on a large scale to predict novel DDIs based on similarity of drug interaction candidates to drugs involved in established DDIs, with applications in patient safety and preclinical toxicity screening is described. Expand
Simple coumarins and analogues in medicinal chemistry: occurrence, synthesis and biological activity.
TLDR
The present work is to survey the information published or abstracted from 1990 till 2003, which is mainly related to the occurrence, synthesis and biological importance of simple coumarins and some analogues, such as biscou marins and triscoumarins. Expand
Drug-drug interaction through molecular structure similarity analysis
TLDR
A new methodology applicable on a large scale that identifies novel DDIs based on molecular structural similarity to drugs involved in established DDIs that allows the investigation of large numbers of drugs, and helps highlight the etiology of DDI. Expand
Proteomics, networks and connectivity indices
TLDR
This work reviews and comment on the challenges and new trends in the definition and applications of CIs in Proteomics, and focuses on CIs to describe Protein Interaction Networks or RNA co‐expression networks. Expand
Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design III: 2.5D indices for the discovery of antibacterials.
TLDR
The present 2.5D-QSAR model discriminates between antibacterial compounds and non-antibacterial ones with 92.9% accuracy in training sets and may becomes a useful tool for the in silico discovery of antibacterials. Expand
Medicinal chemistry and bioinformatics--current trends in drugs discovery with networks topological indices.
TLDR
The work described here, review and comment on the "quo vadis" and challenges in the definition of TIs as the authors enter the new century. Expand
ANN-QSAR model for selection of anticancer leads from structurally heterogeneous series of compounds.
TLDR
The present SmartMLP-ANN analysis used to model the anticancer activity of organic compounds has shown high average accuracy and predictability and this ANN model favourably compares with respect to a previous linear discriminant analysis (LDA) model. Expand
Coumarins — An Important Class of Phytochemicals
TLDR
There may be as many as 4,000 different phytochemicals having potential activity against several diseases such as cancer and metabolic or degenerative diseases, but not all are established as essential nutrients. Expand
Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.
TLDR
A new model for the prediction of the MAO-A and -B inhibitor activity by the use of combined complex networks and QSAR methodologies was obtained and the theoretical prediction was compared with the experimental activity data. Expand
Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species.
TLDR
The present one is the first reported unify model that allows one predicting antifungal activity of any organic compound against a very large diversity of fungi pathogens. Expand
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