ChemBioServer

ChemBioServer is a publicly available web-application for effectively mining and filtering chemical compounds used in drug discovery.

ChemBioServer is a web-server for filtering, clustering and networking of chemical compound libraries facilitating both drug discovery and repurposing. It provides researchers the ability to (i) browse and visualize compounds along with their physicochemical and toxicity properties, (ii) perform property-based filtering of chemical compounds, (iii) explore compound libraries for lead optimization based on perfect match substructure search, (iv) re-rank virtual screening results to achieve selectivity for a protein of interest against different protein members of the same family, selecting only those compounds that score high for the protein of interest, (v) perform clustering among the compounds based on their physicochemical properties providing representative compounds for each cluster, (vi) construct and visualize a structural similarity network of compounds providing a set of network analysis metrics, (vii) combine a given set of compounds with a reference set of compounds into a single structural similarity network providing the opportunity to infer drug repurposing due to transitivity, (viii) remove compounds from a network based on their similarity with unwanted substances (e.g. failed drugs) and (ix) build custom compound mining pipelines.

Resource organization
Resource providers
 THEMATIC
ON-BOARDED 

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Website

https://chembioserver.vi-seem.eu/

Readiness

TRL9

Domain

Natural Sciences

Subdomain

Chemical Sciences

Category

Software

Subcategory

Platform

Target users

Research Groups Businesses Innovators Students Research Projects Researchers Research Organisations

Access type

Virtual

Access mode

Free

Tags

drug discovery structure-based drug design chemical compound filtering virtual screening re-ranking compound networks hierarchical clustering cross-docking toxicity physiochemical properties

Contact

Zoe Cournia, Associate Professor
email: zcournia@bioacademy.gr
phone: +302106597195

Helpdesk e-mail

zcournia@bioacademy.gr

Security contact e-mail

zcournia@bioacademy.gr

The NI4OS-Europe project is funded by the European Commission under the Horizon 2020 European research infrastructures grant agreement no. 857645.