OneHealthdrugs chemoteca -freely accessible database to profile your compounds for ADME-TOC and EcoTOX profile

The database is a continuation of the Net4Science (COST Action project) database for the chemocataloguing of chemical entities. To allow access via the Internet, a customised and agreed graphical interface was developed for the needs of the objective of One Healthdrugs. 

The interface allows the authentication of an unlimited number of users, their registration by administrators identified by the client and enables the search of chemical entities based on molecular descriptors (CNS availability, Lipinski rule of 5, the Pan Assay Interference Compounds(PAINS), chirality, molecular weight, logP, logBB, number of hydrogen bond donor/acceptor groups, total polar surface area, substructure, functional groups, chemical bond types, atom types) calculated by the service's internal software, ADME-Tox or by the eToxvalues, if specified in the compound entry phase. 

If specified by the system administrators, the interface can enable all or some users to enter new chemical entities themselves. At this time, the database is populated with the first chemical entities provided by Unimore Lab (Costi MP) and will be implemented as new compounds become available. The entire software was developed using open source tools and was installed on the Catanzaro University server. The service is available, as of 1 August 2024, at the urlhttp://www.cclab.unicz.it/ohd . It is continuosly updated. 

By Daniele Aiello, Francesco Ortuso and Stefano Alcaro