… by Genetic Algorithm (GA). We propose an incremental GA which has adaptive probabilities
… We compared the performance of the adaptive incremental GA with that of Standard GA, Min…

… network model to improve the prediction accuracy of protein–ligand complex binding affinity.
… a protein–ligand complex and an attention mechanism to highlight important descriptors for …

… docking workflows. Specifically, we first benchmark the method on blind protein–ligand docking
… and the ligand coordinates are predicted without any binding-site constraint. As detailed (…

… Computational prediction of protein–ligand binding involves initial determination of the
binding mode and subsequent evaluation of the strength of the protein–ligand interactions, which …

… Protein-ligand docking has emerged as a particularly … docking is a widely used method for
docking simulations. Many … simulated annealing algorithm and a genetic algorithm with the …

… In Figure 5, the molecular docking results are further analyzed by interpreting the protein-ligand
binding poses. To identify physically reasonable bound conformations and energetically …

… binding of L-glutamine by an ancestral arginine-binding protein … -binding proteins was enabled
by entropic improvements to … -mediated interactions with polar protein-ligand interactions. …

… In order to compare the performance of Cov_DOX with the covalent docking front runners,
all of the covalent protein–ligand complex structures tested in this work have been collected …

… of protein–ligand interactions can be to some extent expressed by the ligand efficiency (LE),
the average binding … initial random populations of the genetic algorithm) was reported as …

… To analyze protein-ligand interactions, parent and optimized molecule’s binding poses
were obtained through docking simulation using Qvina-w [33]. We made the protein-ligand …