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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
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2018
2018
Fast, accurate X-ray density-driven ligand docking on the free energy surface using the MovableType method coupled with Phenix/DivCon
Lance M. Westerhoff
,
O. Borbulevych
,
Zheng Zheng
,
Nupur Bansal
,
Roger I. Martin
,
K. Merz
Acta Crystallographica Section A: Foundations and…
2018
Corpus ID: 104463136
X-ray crystallography is the primarily technique used to determine the three-dimensional (3D) structure of protein:ligand and…
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2017
2017
Brendan-A Deep Convolutional Network for Representing Latent Features of Protein-Ligand Binding Poses
Thomas Lau
,
R. Dror
2017
Corpus ID: 186201643
Empirical molecular ”fingerprints” are often used in computational drug discovery (specifically in QSAR methods [3]) to predict…
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2017
2017
Análisis de la relación entre cambios en la isomería de las cadenas R y la constante de disociación en la formación de complejos proteicos.
L. Cabrera
,
J. Francisco
2017
Corpus ID: 105738888
in English, 250 words or less): The goal of this project was to determine the degree of relationship between two biological…
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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
L. Borro
,
I. Yano
,
I. Mazoni
,
G. Neshich
2016
Corpus ID: 7355137
We propose a new empirical scoring function for binding affinity prediction modeled based on physicochemical and structural…
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2016
2016
Deep learning is competing random forest in computational docking
Mohamed A. Khamis
,
Walid Gomaa
,
Basem Galal
arXiv.org
2016
Corpus ID: 6548164
Computational docking is the core process of computer-aided drug design; it aims at predicting the best orientation and…
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Review
2015
Review
2015
Open access databases in the field of drug discovery
Zhihai Liu
,
Jie Li
,
+5 authors
Renxiao Wang
2015
Corpus ID: 69279090
Open access databases have been proved as a great aid to the research in many scientific areas. In this article, we review the…
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2014
2014
The challenging world of in silico drug design: tools development and applications
Claudia Beato
2014
Corpus ID: 59775887
In the attempt to reduce time and costs of the drug discovery process, computational strategies have been looked as the possible…
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2012
2012
AutoDock-based incremental docking protocol improves docking of large ligands
A. Dhanik
,
L. Kavraki
,
J. McMurray
2012
Corpus ID: 33735874
It is well known that computer-aided docking of large ligands, with many rotatable bonds, is extremely difficult. AutoDock is a…
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