SGPocket: A New Graph Convolutional Neural Network for Ligand-protein Binding Site Prediction.

Background: Drug research is a long process, taking more than 10 years and requiring considerable financial resources. Therefore, researchers and industrials aim to reduce time and cost. Thus, they use computational simulations like molecular docking to explore huge databases of compounds and extract the most promising ones for further tests.

Convolutional neural networks and temporal CNNs for COVID-19 forecasting in France.

This paper focus on multiple CNN-based (Convolutional Neural Network) models for COVID-19 forecast developed by our research team during the first French lockdown. In an effort to understand and predict both the epidemic evolution and the impacts of this disease, we conceived models for multiple indicators: daily or cumulative confirmed cases, hospitalizations, hospitalizations with artificial ventilation, recoveries, and deaths. In spite of the limited data available when the lockdown was declared, we achieved good short-term performances at the national level with a classical CNN for hospitalizations, leading to its integration into a hospitalizations surveillance tool after the lockdown ended.

Machine-learning methods for ligand-protein molecular docking.

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 overview of ligand-protein molecular docking and how machine learning (ML), especially deep learning (DL), a subset of ML, is transforming the field by tackling the associated challenges.

AMIDE v2: High-Throughput Screening Based on AutoDock-GPU and Improved Workflow Leading to Better Performance and Reliability.

Molecular docking is widely used in computed drug discovery and biological target identification, but getting fast results can be tedious and often requires supercomputing solutions. AMIDE stands for AutoMated Inverse Docking Engine. It was initially developed in 2014 to perform inverse docking on High Performance Computing.