Our main objective was to compile a data set of high-quality protein-fragment complexes and make it publicly available. Once as:rambled, the data set was challenged using docking procedures to address the following questions: (i) Can molecular docking correctly reproduce the experimentally solved structures? (ii) How thorough must the sampling be to replicate the experimental data? (iii) Can commonly used scoring functions discriminate between the native pose and other energy minima? The data set, named SERAPhiC (Selected Fragment Protein Complexes), is publicly available in a ready-to-dock format (http://www.iit.it/en/drug-discovery-and-development/seraphic.html). It offers computational medicinal chemists a reliable test set for both in silico protocol assessment and software development.
SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design
Bottegoni G;
2011
Abstract
Our main objective was to compile a data set of high-quality protein-fragment complexes and make it publicly available. Once as:rambled, the data set was challenged using docking procedures to address the following questions: (i) Can molecular docking correctly reproduce the experimentally solved structures? (ii) How thorough must the sampling be to replicate the experimental data? (iii) Can commonly used scoring functions discriminate between the native pose and other energy minima? The data set, named SERAPhiC (Selected Fragment Protein Complexes), is publicly available in a ready-to-dock format (http://www.iit.it/en/drug-discovery-and-development/seraphic.html). It offers computational medicinal chemists a reliable test set for both in silico protocol assessment and software development.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
