منابع مشابه
Protein-specific Scoring Method for Ligand Discovery
Protein-based virtual screening plays an important role in modern drug discovery process. Most protein-based virtual screening experiments are carried out with docking programs. The accuracy of a docking program highly relies on the incorporated scoring function based on various energy terms. The existing scoring functions deal all the energy terms with the equal weight function or other weight...
متن کاملVisualizing Convolutional Neural Network Protein-Ligand Scoring
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning techniques can make use of the increasing amounts of structural data that are becoming publicly available. Convolutional neural network (CNN) scoring functions...
متن کاملProtein-Ligand Scoring with Convolutional Neural Networks
Computational approaches to drug discovery can reduce the time and cost associated with experimental assays and enable the screening of novel chemotypes. Structure-based drug design methods rely on scoring functions to rank and predict binding affinities and poses. The ever-expanding amount of protein-ligand binding and structural data enables the use of deep machine learning techniques for pro...
متن کاملAssessing scoring functions for protein-ligand interactions.
An assessment of nine scoring functions commonly applied in docking using a set of 189 protein-ligand complexes is presented. The scoring functions include the CHARMm potential, the scoring function DrugScore, the scoring function used in AutoDock, the three scoring functions implemented in DOCK, as well as three scoring functions implemented in the CScore module in SYBYL (PMF, Gold, ChemScore)...
متن کاملStrong Condorcet efficiency of scoring rules
In an election, an alternative is said to be a strong Condorcet winner when more than 50% of the voters rank this alternative first in their preference orders. The strong Condorcet efficiency of a voting rule is defined as the probability of electing the strong Condorcet winner, given that such an alternative exists. In this paper, we provide some analytical representations for the strong Condo...
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ژورنال
عنوان ژورنال: Acta Poloniae Pharmaceutica - Drug Research
سال: 2019
ISSN: 0001-6837
DOI: 10.32383/appdr/103847