IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

by   Aymen Al Saadi, et al.

The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and 2-3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic. In silicomethodologies need to be improved to better select lead compounds that can proceed to later stages of the drug discovery protocol accelerating the entire process. No single methodological approach can achieve the necessary accuracy with required efficiency. Here we describe multiple algorithmic innovations to overcome this fundamental limitation, development and deployment of computational infrastructure at scale integrates multiple artificial intelligence and simulation-based approaches. Three measures of performance are:(i) throughput, the number of ligands per unit time; (ii) scientific performance, the number of effective ligands sampled per unit time and (iii) peak performance, in flop/s. The capabilities outlined here have been used in production for several months as the workhorse of the computational infrastructure to support the capabilities of the US-DOE National Virtual Biotechnology Laboratory in combination with resources from the EU Centre of Excellence in Computational Biomedicine.


page 7

page 8

page 9

page 10


Scalable HPC and AI Infrastructure for COVID-19 Therapeutics

COVID-19 has claimed more 1 million lives and resulted in over 40 millio...

Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach

Today digital revolution is having a dramatic impact on the pharmaceutic...

Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks

Designing a new drug is a lengthy and expensive process. As the space of...

Data Infrastructure and Approaches for Ontology-Based Drug Repurposing

We report development of a data infrastructure for drug repurposing that...

Mining of high throughput screening database reveals AP-1 and autophagy pathways as potential targets for COVID-19 therapeutics

The recent global pandemic of Coronavirus Disease 2019 (COVID-19) caused...

The Temporal Singularity: time-accelerated simulated civilizations and their implications

Provided significant future progress in artificial intelligence and comp...

Please sign up or login with your details

Forgot password? Click here to reset