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This article is part of the supplement: Eleventh International Conference on Bioinformatics (InCoB2012): Bioinformatics

Open Access Proceedings

Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors

Mahmoud ElHefnawi12*, Mohammad ElGamacy1 and Mohamed Fares1

Author Affiliations

1 Informatics and Systems Department, Biomedical Informatics and chemoinformatics group, Division of Engineering Research and Centre of Excellence for Advanced Sciences, National Research Centre, Tahrir Street, 12311 Cairo, Egypt

2 Science and Technology Research Centre, American University in Cairo, AUC Avenue, P.O. Box 74, 11835 New Cairo, Egypt

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BMC Bioinformatics 2012, 13(Suppl 17):S5  doi:10.1186/1471-2105-13-S17-S5

Published: 13 December 2012

Additional files

Additional file 1:

Docking Scores and interactions for all NNI binding sites using Surflex-Dock hits across all site sorted in descending order according to Surflex-Dock total score.

Format: DOC Size: 98KB Download file

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Additional file 2:

HCV NS5B ThumbII Binding DB and another dataset training and correlation of different scores and of neural-network model (PIC). The model improved the correlation to0.87.

Format: DOCX Size: 18KB Download file

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Additional file 3:

Neural-network Model implementation on Palm I candidates obtained from Surflex screening on the drug bank.

Format: DOCX Size: 14KB Download file

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Additional file 4:

Neural-network model implementation on Thumb II candidate hits obtained from first-stage screening with Surflex docking.

Format: DOCX Size: 15KB Download file

Open Data