Hits and leads chemical space and collection in freely available databases

Name of the applicant: Maria Paola Costi. Affiliation: Department of Life Science, Univeristy of Modena and Reggio Emilia, Italy

Name of the tutor (Hosting lab): Theodora Calogeropoulou.  Affiliation: Affiliation: National Hellenic Research Foundation (NHRF) 48 Vassileos Constantinou Avenue, 11635 Athens, Greece

Summary

The main goal of the planned STSM is to discuss and write the first draft of the manuscript entitled “Hits and leads chemical space and collection in freely available databases”. This will lead to improvement of the research coordination objectives and the deliverable related to gain visibility of the COST ACTION through manuscript publication. In particular within WG1 objectives the proposed STSM will contribute to increase the number of compounds available for the drug research projects that should be screened adopting a coordinated approach (virtually or in phenotypic approaches) to ensure innovation in anti-parasitic drug discovery.

The work performed will be based on discussion about metadata research work to identify scaffolds

and compounds that can be of interest for medicinal chemists working in the field and can give a perspective use of the retrieved structural information for the design of novel hits and leads. The same scaffolds and compounds of interest (COMPoI) will be virtually considered for an ecotox screening evaluation through a virtual approach at first instance. This will qualify at an early stage the best scaffolds and COMPoI for further medicinal chemistry development in the VBPD field. The program herein presented will be developed in Dr Theodora Calogeropoulou NHRF and fully falls within the objectives of OneHealthdrugs. 

Goals of the STSM 

Aim of the STSM. The main goal of the planned STSM is to discuss and write the first draft of the manuscript entitled “Hits and leads chemical space and collection in freely available databases”. The STSM will be developed from 11-07-23 to 18-07-23. 

This activity will lead to improvement of the research coordination objectives and the deliverable related to gain visibility of the COST ACTION through publication.

The STSM activity will also falls within WG1 objective: To increase the number of compounds available for the drug research projects that should be screened adopting a coordinated approach (virtually or in phenotypic approaches) to ensure innovation in anti-parasitic drug discovery. Foster the collection and coordination of data and information about compound design. The work performed will be based on discussion about metadata research work to identify scaffolds and compounds that can be of interest for medicinal chemists working in the field of antiparasitic drug discovery and can give a perspective use of the retrieved structural information for the design of novel hits and leads.

References

• Acc. Chem. Res. 2015, 48, 3, 722–730, 2015 https://doi.org/10.1021/ar500432k
• Drug Discovery Today d Volume 26, Number 10 d October 2021
• Drug Discovery Today: Technologies Volume 23, March 2017, Pages 61-67