Cloud-Based High Performance Virtual Screening in Drug Discovery

This presentation discusses the use of cloud-based high-performance virtual screening in novel drug discovery, addressing the challenges in finding developable hit molecules and drug candidates. The case study team comprises experts from various institutions working on computational infrastructure, software, and method validation to tackle the complexity of big data intertwined with diverse analysis tools, while also considering security concerns in both public and private cloud settings.

• Cloud-Based
• Virtual Screening
• Drug Discovery
• Computational Needs
• Big Data

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1. Cloud-Based High Performance Virtual Screening in Novel Drug Discovery cHiPSet CS1 Final Report Speaker Vilnius, March 28-29, 2019

2. Drug Discovery

3. Addressed Problem Finding a developable hit molecule / drug candidate Computational needs Infrastructure Software Method validation Complexity of big data intertwined with diverse tools of analysis. Security concerns (public/private cloud)

4. Case Study Team id Name institution (type*) Contact e-mail Related WG Gazi University, TR (A) Evias Pharmaceutical R&D Ltd., TR (I) 1 Abdurrahman Ol a aolgac@evias.com.tr WG3 2 Steffen M ller Rostock University, DE (A) steffen.moeller@uni-rostock.de WG3 1 Andrea Carotti University of Perugia, IT (A) andrea.carotti@unipg.it WG3 2 Jean Remy Marchand Novartis, CH (I) jean-remy.marchand@novartis.com WG3 3 Horacio P rez-S nchez Catholic University of Murcia, ES (A) hperez@ucam.edu WG3 4 Jos Pedro Cer n Carrasco Catholic University of Murcia, ES (A) jpceron@ucam.edu WG3 5 Marco Aldinucci University of Turin, IT (A) aldinuc@di.unito.it WG2 6 Andrea Bracciali University of Stirling, UK (A) abb@cs.stir.ac.uk WG3 7 Cevdet Aykanat Bilkent University, TR (A) aykanat@gmail.com WG2 8 Roberto Nuti Evias Pharmaceutical R&D Ltd., IT (I) roberto.nuti@evias.com.tr WG3 9 Qian Wang Athlone Institute of Technology, IR (A) qwang@research.ait.ie WG2 University of Notre Dame, Indiana, USA (A) 10 Sandra Gesing sandra.gesing@nd.edu WG3,WG4 11 Simla Ol a Gazi University, TR(A) csimla@gazi.edu.tr WG3 12 Asl T re Marmara University, TR (A) asli.demirci@marmara.edu.tr WG3