[Other]EQUIBIND: Geometric Deep Learning for Drug Binding Structure Prediction

Post time 5 day(s) ago

ICLR 2022 Proceedings Paper，arXiv:2202.05146
By：Stärk, H (Staerk, Hannes) [1] ; Ganea, OE (Ganea, Octavian-Eugen) [1] ; Pattanaik, L (Pattanaik, Lagnajit) [1] ; Barzilay, R (Barzilay, Regina) [1] ; Jaakkola, T (Jaakkola, Tommi) [1]
Edited by：Chaudhuri, K (Chaudhuri, K) ; Jegelka, S (Jegelka, S) ; Song, L (Song, L) ; Szepesvari, C (Szepesvari, C) ; Niu, G (Niu, G) ; Sabato, S (Sabato, S)
Source：INTERNATIONAL CONFERENCE ON MACHINE LEARNING, VOL 162
Book Series：Proceedings of Machine Learning Research
Published：2022
Indexed：2023-03-15
Abstract：Predicting how a drug-like molecule binds to a specific protein target is a core problem in drug discovery. An extremely fast computational binding method would enable key applications such as fast virtual screening or drug engineering. Existing methods are computationally expensive as they rely on heavy candidate sampling coupled with scoring, ranking, and fine-tuning steps. We challenge this paradigm with EQUIBIND, an SE(3)-equivariant geometric deep learning model performing direct-shot prediction of both i) the receptor binding location (blind docking) and ii) the ligand's bound pose and orientation. EquiBind achieves significant speed-ups and better quality compared to traditional and recent baselines. Further, we show extra improvements when coupling it with existing fine-tuning techniques at the cost of increased running time. Finally, we propose a novel and fast fine-tuning model that adjusts torsion angles of a ligand's rotatable bonds based on closed-form global minima of the von Mises angular distance to a given input atomic point cloud, avoiding previous expensive differential evolution strategies for energy minimization.

Post time 5 day(s) ago

: This post has been completed
Completed attachments will be deleted within 24 hours.

[Other] [Other]EQUIBIND: Geometric Deep Learning for Drug Binding Structure Prediction

Best Answer

Same Category

Latest Reply

Announcement

Daily Top Contributors

[Other] [Other]EQUIBIND: Geometric Deep Learning for Drug Binding Structure Prediction Copy

Best Answer

Same Category

Latest Reply

Announcement

Daily Top Contributors

[Other] [Other]EQUIBIND: Geometric Deep Learning for Drug Binding Structure Prediction