CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes.
In the last few decades, virtual screening has proved to be able to guide the selection of new hit compounds with predefined biological activity. However, the usage of these computational techniques is often associated with resource- and time-consuming preparation protocols. In this work we present Commercial Compound Collection (CoCoCo), a suite of free and ready-to-use chemical databases to help setting up in silico screening projects. CoCoCo collects molecular structural information of commercial compounds from various chemical vendors by merging them in a unique, non-redundant format. CoCoCo databases are prepared with transparent and straightforward routines based on state-of-the-art computational tools that introduce comprehensive structural information about tautomers, stereoisomers and conformational states of each compound. CoCoCo suite is especially conceived as a set of valuable tools that may help a wide range of researchers who wish to initiate their own project in the field of computational drug design. CoCoCo suite is available free of charge at the website .
Del Rio
Alberto
A
Dipartimento di Scienze Farmaceutiche, Università di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy. alberto.delrio@unimore.it
Barbosa
Arménio Jorge Moura
AJ
Caporuscio
Fabiana
F
Mangiatordi
Giuseppe Felice
GF
D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D016208:Databases, Factual; D057166:High-Throughput Screening Assays / Q000379:methods*; D008968:Molecular Conformation; D014584:User-Computer Interface