Ali Risheh
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View article: AmberTools
AmberTools Open
AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.
View article: Physics-Guided Deep Generative Model For New Ligand Discovery
Physics-Guided Deep Generative Model For New Ligand Discovery Open
Structure-based drug discovery aims to identify small molecules that can attach to a specific target protein and change its functionality. Recently, deep learning has shown great promise in generating drug-like molecules with specific bioc…
View article: A Physics-Guided Neural Network for Predicting Protein–Ligand Binding Free Energy: From Host–Guest Systems to the PDBbind Database
A Physics-Guided Neural Network for Predicting Protein–Ligand Binding Free Energy: From Host–Guest Systems to the PDBbind Database Open
Calculation of protein–ligand binding affinity is a cornerstone of drug discovery. Classic implicit solvent models, which have been widely used to accomplish this task, lack accuracy compared to experimental references. Emerging data-drive…
View article: Smart Irrigation IoT Solution using Transfer Learning for Neural Networks
Smart Irrigation IoT Solution using Transfer Learning for Neural Networks Open
In this paper we develop a reliable system for smart irrigation of greenhouses using artificial neural networks, and an IoT architecture. Our solution uses four sensors in different layers of soil to predict future moisture. Using a datase…