DRUG DESIGN, DISCOVERY AND DEVELOPMENT PLATFORM AND REPOSITORY (D4PR)

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Presentation transcript:

DRUG DESIGN, DISCOVERY AND DEVELOPMENT PLATFORM AND REPOSITORY (D4PR) Ekene Ezeasor, Tochukwu Eze and Ikemefuna Uzochukwu Nnamdi Azikiwe University, Awka, Nigeria – (https://d4pr.unizik.edu.ng) (ezeasor.ekene@unizik.edu.ng, td.eze@unizik.edu.ng, ic.uzochukwu@unizik.edu.ng) WACREN e-Research Hackfest – Lagos (Nigeria)

OUTLINE Scientific problem Architecture of the use case Objectives and milestones Achievements so far Any problems encountered Plans till the end of the Hackfest

SCIENTIFIC PROBLEM RECAP Health: Neglected Tropical Diseases (NTDs) & Non-communicable diseases (diabetes mellitus) Drug Design, Discovery and Development Computer Aided Drug Discovery (CADD) Drug Repurposing Process automation: Drug Design (compounds bioscores) and Drug Discovery (compounds binding affinities) Decision support: Graphical analyses Reduction in computational cost & time : Vina® (molecular docking simulations) and Gromacs ® (molecular dynamics simulations) on cloud server Non-visibility (globally): AGSG & OAR Capacity of local investigators/scientists: Training on use of D4PR Collaborative research: GitHub

Architecture of the use case and orchestration of e-Infrastructure services Researcher Data Storage D4PR Portal Future Gateway OAR AGSG Federated Identity Mol Docking Simulations Mol Dynamics Simulations

OBJECTIVES AND MILESTONES SATURDAY (MIDHACK) TARGETS/MILESTONES System analysis Data curation Upload one publication to OAR Design front end Write first draft of D4PR manuscript

ACHIEVEMENTS SO FAR D4PR system analysis Pathogen Box data curation Publication upload to OAR D4PR front end design First draft of D4PR manuscript

ANY PROBLEMS ENCOUNTERED Integrating AutoDock Vina®, a molecular docking simulations software (http://vina.scripps.edu/) with D4PR Integrating Gromacs®, a molecular dynamics simulations software (http://www.gromacs.org/) with D4PR

PLANS TILL THE END OF THE HACKFEST WEDNESDAY (ENDHACK) TARGETS/MILESTONES Import bioscore data into D4PR from Excel Import binding affinity data into D4PR from Excel Test and validate drug design protocol on D4PR local machine Test and validate drug discovery protocol on D4PR local machine Write second draft of D4PR manuscript Host D4PR on AGSG cloud e-infrastructure.

Thank you! sci-gaia.eu info@sci-gaia.eu