Neural Network scoring specifications


Unique identifier OMICS_16878
Name Neural Network scoring
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Programming languages Python
License GNU General Public License version 3.0
Computer skills Advanced
Version 2.01
Stability Stable
AutoDock, Vina, MGLTools
Maintained Yes



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  • person_outline Jacob Durrant <>

Publications for Neural Network scoring

Neural Network scoring in publication

PMCID: 2441499
PMID: 16583199
DOI: 10.1007/s00894-005-0065-z

[…] [] was comparable to that derived using psa [] for the same set of compounds (tableĀ ). very recently, a quantitative model for predicting the %hia was proposed by combining a genetic algorithm and a neural network scoring function []. the significance of the model can be appreciated from the small (9.4%) root-mean-square error (rmse) obtained for a training set of 67 compounds. however, […]

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Neural Network scoring institution(s)
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA; Department of Pharmacology, University of California San Diego, La Jolla, CA, USA; Department of Chemistry and Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, CA, USA; Howard Hughes Medical Institute, University of California San Diego, La Jolla, CA, USA
Neural Network scoring funding source(s)
Supported by the NIH GM31749, NSF MCB-1020765, and MCA93S013, the Howard Hughes Medical Institute, the National Center for Supercomputing Applications, the San Diego Supercomputer Center, the W.M. Keck Foundation, the National Biomedical Computational Resource, and the Center for Theoretical Biological Physics.

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