Machine-learning methods for ligand–protein molecular docking
K Crampon, A Giorkallos, M Deldossi, S Baud… - Drug discovery today, 2022 - Elsevier
Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …
use AI, including molecular simulation for drug discovery. In this review, we provide an …
Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …
industry and research, where it has been utilized to efficiently identify new chemical entities …
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 …
Machine learning and deep learning in data-driven decision making of drug discovery and challenges in high-quality data acquisition in the pharmaceutical industry
SA Kumar, TD Ananda Kumar… - Future Medicinal …, 2022 - Taylor & Francis
Predicting novel small molecule bioactivities for the target deconvolution, hit-to-lead
optimization in drug discovery research, requires molecular representation. Previous reports …
optimization in drug discovery research, requires molecular representation. Previous reports …
Recent advances in machine learning variant effect prediction tools for protein engineering
Proteins are Nature's molecular machinery and comprise diverse roles while consisting of
chemically similar building blocks. In recent years, protein engineering and design have …
chemically similar building blocks. In recent years, protein engineering and design have …
An improved small object detection method based on Yolo V3
C ** of allosteric protein landscapes to deep learning of allostery and hidden allosteric sites: zooming in on “allosteric intersection” of …
The recent advances in artificial intelligence (AI) and machine learning have driven the
design of new expert systems and automated workflows that are able to model complex …
design of new expert systems and automated workflows that are able to model complex …
Optimizing protein sequence classification: integrating deep learning models with Bayesian optimization for enhanced biological analysis
Efforts to enhance the accuracy of protein sequence classification are of utmost importance
in driving forward biological analyses and facilitating significant medical advancements. This …
in driving forward biological analyses and facilitating significant medical advancements. This …