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Found 5 papers, 3 papers with code
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
Extended-connectivity fingerprints (ECFPs) are a ubiquitous tool in current cheminformatics and molecular machine learning, and one of the most prevalent molecular feature extraction techniques used for chemical prediction.
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
The last few years have seen the development of numerous deep learning-based protein-ligand docking methods.
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role.
Exploring QSAR Models for Activity-Cliff Prediction
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs).
The prospects of quantum computing in computational molecular biology
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts.
