Integrated molecular modeling and machine learning for drug design
Modern therapeutic development often involves several stages that are interconnected, and
multiple iterations are usually required to bring a new drug to the market. Computational …
multiple iterations are usually required to bring a new drug to the market. Computational …
Structural biology and drug discovery of difficult targets: the limits of ligandability
S Surade, TL Blundell - Chemistry & biology, 2012 - cell.com
Over the past decade, researchers in the pharmaceutical industry and academia have made
retrospective analyses of successful drug campaigns in order to establish" rules" to guide …
retrospective analyses of successful drug campaigns in order to establish" rules" to guide …
P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure
Background Ligand binding site prediction from protein structure has many applications
related to elucidation of protein function and structure based drug discovery. It often …
related to elucidation of protein function and structure based drug discovery. It often …
DeepSurf: a surface-based deep learning approach for the prediction of ligand binding sites on proteins
Motivation The knowledge of potentially druggable binding sites on proteins is an important
preliminary step toward the discovery of novel drugs. The computational prediction of such …
preliminary step toward the discovery of novel drugs. The computational prediction of such …
Binding site detection and druggability prediction of protein targets for structure-based drug design
Assessing whether a protein structure is a good target or not before actually doing structure-
based drug design on it is an important step to speed up the ligand discovery process. This …
based drug design on it is an important step to speed up the ligand discovery process. This …
Spatiotemporal identification of druggable binding sites using deep learning
I Kozlovskii, P Popov - Communications biology, 2020 - nature.com
Identification of novel protein binding sites expands druggable genome and opens new
opportunities for drug discovery. Generally, presence or absence of a binding site depends …
opportunities for drug discovery. Generally, presence or absence of a binding site depends …
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
The SARS-CoV-2 coronavirus outbreak continues to spread at a rapid rate worldwide. The
main protease (Mpro) is an attractive target for anti-COVID-19 agents. Unexpected …
main protease (Mpro) is an attractive target for anti-COVID-19 agents. Unexpected …
Identifying known and unknown peer-to-peer traffic
F Constantinou, P Mavrommatis - Fifth IEEE International …, 2006 - ieeexplore.ieee.org
Class-of-Service identification is a very useful task for enterprise, university and ISP
networks. Peer-to-peer (P2P) traffic, being a significant portion of the network traffic today …
networks. Peer-to-peer (P2P) traffic, being a significant portion of the network traffic today …
Ligandability and druggability assessment via machine learning
Drug discovery is a daunting and failure‐prone task. A critical process in this research field
is represented by the biological target and pocket identification steps as they heavily …
is represented by the biological target and pocket identification steps as they heavily …
Biophysical and computational fragment-based approaches to targeting protein–protein interactions: applications in structure-guided drug discovery
A Winter, AP Higueruelo, M Marsh… - Quarterly reviews of …, 2012 - cambridge.org
Drug discovery has classically targeted the active sites of enzymes or ligand-binding sites of
receptors and ion channels. In an attempt to improve selectivity of drug candidates …
receptors and ion channels. In an attempt to improve selectivity of drug candidates …