GitHub

convert_sfs_to_dadi_format.py

parser.add_argument("--num_bin",required=True,help="Number of bin, which is equal to the number of unfolded sfs bins plus " "one bin for the monomorphic bin. Ex: if there are 7 individuals, input " ...
GitHub

Protein-GAG Docking tutorial:

1. Obtain Protein and GAG Structure for docking: In this tutorial, we will be docking a Heparan sulfate (HS) tetrasaccharide to human HS 3-O-sulfotransferase isoform 3 (3-OST-3), a key ...
Europe PMC

Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring.

Virtual Screening (VS) based on molecular docking is an efficient method used for retrieving novel hit compounds in drug discovery. However, the accuracy of the current docking scoring function (SF) ...
Europe PMC

Improving structure-based virtual screening performance via learning from scoring function components.

Scoring functions (SFs) based on complex machine learning (ML) algorithms have gradually emerged as a promising alternative to overcome the weaknesses of classical SFs. However, extensive efforts have ...
IEEE

RFL-Score: Random Forest with Lasso Scoring Function for Protein-Ligand Molecular Docking

Abstract: Due to the growth computational power and easy access to vast amounts of biological data, machine learning (ML) models are being increasingly considered within the field of Rational Drug ...