The uploaded file is supplementary material to the article entitled "Quantitative prediction model for affinity of drug-target interactions based on molecular vibration and overall system of ligand-receptor”and contains raw and filtered data as well as model results
Whereas drugs are intended to be selective, at least some bind to several physiologic targets, expla...
A non-linear quantitative structure activity relationship (QSAR) model based on 350 drug molecules w...
This goal of this work is to predict the binding affinity and identify the molecular interactions of...
this supplementary materials contain EC50 dataset, Kd dataset, feature screening data set, algorithm...
Abstract Background The study of drug–target interactions (DTIs) affinity plays an important role in...
The heuristic-direct QSAR (quantitative structure-activity relationships) approach has been applied ...
International audienceThis document aims at reviewing the molecular modeling approaches available as...
A set of pyrimidine derivatives, tyrosine kinase inhibitors were investigated by using flexible atom...
<p>Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.</p
The information required for the description of affinity reagent/target pairs can be divided into: o...
VALIDATE is a hybrid approach to predict the binding affinity of novel ligands for receptors of know...
Top 1000 novel interactions predicted by the ensemble model and the matrix perturbation model. (XLSX...
AbstractModels for predicting the binding affinities of molecules in solution are either very detail...
The use of alternative methods to experimental testing was encouraged by REACH for the gathering of ...
A new self-consistent molecular modeling approach, based on drug-(model) receptor interaction studie...
Whereas drugs are intended to be selective, at least some bind to several physiologic targets, expla...
A non-linear quantitative structure activity relationship (QSAR) model based on 350 drug molecules w...
This goal of this work is to predict the binding affinity and identify the molecular interactions of...
this supplementary materials contain EC50 dataset, Kd dataset, feature screening data set, algorithm...
Abstract Background The study of drug–target interactions (DTIs) affinity plays an important role in...
The heuristic-direct QSAR (quantitative structure-activity relationships) approach has been applied ...
International audienceThis document aims at reviewing the molecular modeling approaches available as...
A set of pyrimidine derivatives, tyrosine kinase inhibitors were investigated by using flexible atom...
<p>Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.</p
The information required for the description of affinity reagent/target pairs can be divided into: o...
VALIDATE is a hybrid approach to predict the binding affinity of novel ligands for receptors of know...
Top 1000 novel interactions predicted by the ensemble model and the matrix perturbation model. (XLSX...
AbstractModels for predicting the binding affinities of molecules in solution are either very detail...
The use of alternative methods to experimental testing was encouraged by REACH for the gathering of ...
A new self-consistent molecular modeling approach, based on drug-(model) receptor interaction studie...
Whereas drugs are intended to be selective, at least some bind to several physiologic targets, expla...
A non-linear quantitative structure activity relationship (QSAR) model based on 350 drug molecules w...
This goal of this work is to predict the binding affinity and identify the molecular interactions of...
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