Recent advances in computational and experimental protein-ligand affinity determination techniques
V Kairys, L Baranauskiene… - Expert Opinion on …, 2024 - Taylor & Francis
Introduction Modern drug discovery revolves around designing ligands that target the
chosen biomolecule, typically proteins. For this, the evaluation of affinities of putative ligands …
chosen biomolecule, typically proteins. For this, the evaluation of affinities of putative ligands …
Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1
G Kamuntavičius, A Prat, T Paquet, O Bastas… - Journal of …, 2024 - Springer
Background Target identification and hit identification can be transformed through the
application of biomedical knowledge analysis, AI-driven virtual screening and robotic cloud …
application of biomedical knowledge analysis, AI-driven virtual screening and robotic cloud …
Enhancing Generalizability in Protein–Ligand Binding Affinity Prediction with Multimodal Contrastive Learning
D Luo, D Liu, X Qu, L Dong, B Wang - Journal of Chemical …, 2024 - ACS Publications
Improving the generalization ability of scoring functions remains a major challenge in protein–
ligand binding affinity prediction. Many machine learning methods are limited by their …
ligand binding affinity prediction. Many machine learning methods are limited by their …
SE (3) Equivariant Topologies for Structure-based Drug Discovery
A Prat, HA Aty, A Pabrinkis, O Bastas, T Paquet… - 2024 - chemrxiv.org
Modeling protein-ligand interactions is a challenging task that has been approached
through an array of perspectives. From physics-based computational approaches to vast …
through an array of perspectives. From physics-based computational approaches to vast …