2 papers
q-bio.QM2021
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
Austin Clyde, Ashka Shah, Max Zvyagin +2
Scaffold based drug discovery (SBDD) is a technique for drug discovery which pins chemical scaffolds as the framework of design. Scaffolds, or molecular frameworks, organize the de…
cs.DC2020
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Aymen Al Saadi, Dario Alfe, Yadu Babuji +33
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…