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PDBbind database

Known as: PDBbind 
The PDBbind database is a comprehensive collection of experimentally measured binding affinity data (Kd, Ki, and IC50) for the protein-ligand… 
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Protein Data Bank

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks
Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel… 
2018
2018
Fast, accurate X-ray density-driven ligand docking on the free energy surface using the MovableType method coupled with Phenix/DivCon
X-ray crystallography is the primarily technique used to determine the three-dimensional (3D) structure of protein:ligand and… 
2017
2017
Brendan-A Deep Convolutional Network for Representing Latent Features of Protein-Ligand Binding Poses
Empirical molecular ”fingerprints” are often used in computational drug discovery (specifically in QSAR methods [3]) to predict… 
2017
2017
DockThor 2 . 0 : a Free Web Server for Protein-Ligand Virtual Screening
INTRODUCTION. Receptor-ligand molecular docking is a structure-based approach widely used by the scientific community in… 
2016
2016
VinaSC: Scalable Autodock Vina with fine-grained scheduling on heterogeneous platform
In this paper we present VinaSC, an improved version of Autodock Vina, that performs molecular docking simulation efficiently on… 
2016
2016
# 56-Binding affinity prediction using a nonparametric regression model based on physicochemical and structural descriptors of the nano-environment for protein-ligand interactions
We propose a new empirical scoring function for binding affinity prediction modeled based on physicochemical and structural… 
2013
2013
The AtlasCBS Application
2013
2013
Does Accurate Scoring of Ligands against Protein Targets Mean Accurate Ranking?
Accurately predicting the binding affinities of large sets of protein-ligand complexes efficiently is a key challenge in… 
2013
2013
Combining SFCscore with Random Forests leads to improved affinity prediction for protein-ligand complexes
SFCscore is a collection of emprirical scoring functions derived from a set of over 60 descriptors for protein-ligand complexes… 
2008
2008
KASBi: Knowledge-Based Analysis in Systems Biology
The analysis of information in the biological domain is usually focused on the analysis of data from single on-line data sources… 
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