QSPR/QSAR Analysis Using SMILES and Quasi-SMILES / Challenges and Advances in Computational Chemistry and Physics Bd.33 (PDF)

Alla P. Toropova is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. Her main direction of research activity is establishing quantitative structure-property/activity relationships (QSPRs/QSARs) for inorganic and metalorganic compounds. She has published about 280 papers in international journals dedicated to QSPR/QSAR analysis. She took part in the development and evolution of so-called optimal descriptors that were calculated with a simplified molecular input-line entry system (SMILES). In addition, she collaborated on developing a new approach to the QSPR/QSAR analysis based on so-called quasi-SMILES. She is the website developer(http://www.insilico.eu/coral) for the CORAL software that implements conceptions of the Monte Carlo optimization of optimal descriptors calculated with SMILES and quasi-SMILES.
Andrey A. Toropov is a researcher from Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy. His research activity is dedicated to quantitative structure-property/activity relationships (QSPRs/QSARs). He is co-author of about 360 papers in international journals devoted to QSPR/QSAR analysis. He is the developer of CORAL software that is applied to building up QSPR/QSAR models for different endpoints. His current activity is dedicated to developing the system of quasi-SMILES as input data for the CORAL software (http://www.insilico.eu/coral). It can become a new approach for building up QSPR/QSAR for polymers, peptides, and nanomaterials.