NDLI logo
  • Content
  • Similar Resources
  • Metadata
  • Cite This
  • Log-in
  • Fullscreen
Log-in
Do not have an account? Register Now
Forgot your password? Account recovery
  1. Journal of Computer-Aided Molecular Design
  2. Journal of Computer-Aided Molecular Design : Volume 29
  3. Journal of Computer-Aided Molecular Design : Volume 29, Issue 8, August 2015
  4. Ligand- and receptor-based docking with LiBELa
Loading...

Please wait, while we are loading the content...

Journal of Computer-Aided Molecular Design : Volume 31
Journal of Computer-Aided Molecular Design : Volume 30
Journal of Computer-Aided Molecular Design : Volume 29
Journal of Computer-Aided Molecular Design : Volume 29, Issue 12, December 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 11, November 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 10, October 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 9, September 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 8, August 2015
Many InChIs and quite some feat
Visualization of multi-property landscapes for compound selection and optimization
Molecular dynamics to enhance structure-based virtual screening on cathepsin B
Ligand- and receptor-based docking with LiBELa
Automated computational screening of the thiol reactivity of substituted alkenes
Modeling ligand recognition at the P2Y$_{12}$ receptor in light of X-ray structural information
Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches
Journal of Computer-Aided Molecular Design : Volume 29, Issue 7, July 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 6, June 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 5, May 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 4, April 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 3, March 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 2, February 2015
Journal of Computer-Aided Molecular Design : Volume 29, Issue 1, January 2015
Journal of Computer-Aided Molecular Design : Volume 28
Journal of Computer-Aided Molecular Design : Volume 27
Journal of Computer-Aided Molecular Design : Volume 26
Journal of Computer-Aided Molecular Design : Volume 25
Journal of Computer-Aided Molecular Design : Volume 24
Journal of Computer-Aided Molecular Design : Volume 23
Journal of Computer-Aided Molecular Design : Volume 22
Journal of Computer-Aided Molecular Design : Volume 21
Journal of Computer-Aided Molecular Design : Volume 20
Journal of Computer-Aided Molecular Design : Volume 19
Journal of Computer-Aided Molecular Design : Volume 18
Journal of Computer-Aided Molecular Design : Volume 17
Journal of Computer-Aided Molecular Design : Volume 16
Journal of Computer-Aided Molecular Design : Volume 15
Journal of Computer-Aided Molecular Design : Volume 14
Journal of Computer-Aided Molecular Design : Volume 13
Journal of Computer-Aided Molecular Design : Volume 12
Journal of Computer-Aided Molecular Design : Volume 11

Similar Documents

...
An improved scoring function for suboptimal polar ligand complexes

Article

...
Scoring confidence index: statistical evaluation of ligand binding mode predictions

Article

...
Knowing when to give up: early-rejection stratagems in ligand docking

Article

...
QMOD: physically meaningful QSAR

Article

...
Ligand-receptor docking with the Mining Minima optimizer

Article

...
A novel scoring function for molecular docking

Article

...
Improving molecular docking through eHiTS’ tunable scoring function

Article

...
Docking and scoring with ICM: the benchmarking results and strategies for improvement

Article

...
Validation of an empirical RNA-ligand scoring function for fast flexible docking using RiboDockĀ®

Article

Ligand- and receptor-based docking with LiBELa

Content Provider SpringerLink
Author Santos Muniz, Heloisa Nascimento, Alessandro S.
Copyright Year 2015
Abstract Methodologies on molecular docking are constantly improving. The problem consists on finding an optimal interplay between the computational cost and a satisfactory physical description of ligand-receptor interaction. In pursuit of an advance in current methods we developed a mixed docking approach combining ligand- and receptor-based strategies in a docking engine, where tridimensional descriptors for shape and charge distribution of a reference ligand guide the initial placement of the docking molecule and an interaction energy-based global minimization follows. This hybrid docking was evaluated with soft-core and force field potentials taking into account ligand pose and scoring. Our approach was found to be competitive to a purely receptor-based dock resulting in improved logAUC values when evaluated with DUD and DUD-E. Furthermore, the smoothed potential as evaluated here, was not advantageous when ligand binding poses were compared to experimentally determined conformations. In conclusion we show that a combination of ligand- and receptor-based strategy docking with a force field energy model results in good reproduction of binding poses and enrichment of active molecules against decoys. This strategy is implemented in our tool, LiBELa, available to the scientific community.
Starting Page 713
Ending Page 723
Page Count 11
File Format PDF
ISSN 0920654X
Journal Journal of Computer-Aided Molecular Design
Volume Number 29
Issue Number 8
e-ISSN 15734951
Language English
Publisher Springer International Publishing
Publisher Date 2015-07-04
Publisher Place Cham
Access Restriction One Nation One Subscription (ONOS)
Subject Keyword Docking Ligand similarity Hybrid docking Scoring function LiBELa Physical Chemistry Computer Applications in Chemistry Animal Anatomy / Morphology / Histology
Content Type Text
Resource Type Article
Subject Drug Discovery Physical and Theoretical Chemistry Computer Science Applications
  • About
  • Disclaimer
  • Feedback
  • Sponsor
  • Contact
  • Chat with Us
About National Digital Library of India (NDLI)
NDLI logo

National Digital Library of India (NDLI) is a virtual repository of learning resources which is not just a repository with search/browse facilities but provides a host of services for the learner community. It is sponsored and mentored by Ministry of Education, Government of India, through its National Mission on Education through Information and Communication Technology (NMEICT). Filtered and federated searching is employed to facilitate focused searching so that learners can find the right resource with least effort and in minimum time. NDLI provides user group-specific services such as Examination Preparatory for School and College students and job aspirants. Services for Researchers and general learners are also provided. NDLI is designed to hold content of any language and provides interface support for 10 most widely used Indian languages. It is built to provide support for all academic levels including researchers and life-long learners, all disciplines, all popular forms of access devices and differently-abled learners. It is designed to enable people to learn and prepare from best practices from all over the world and to facilitate researchers to perform inter-linked exploration from multiple sources. It is developed, operated and maintained from Indian Institute of Technology Kharagpur.

Learn more about this project from here.

Disclaimer

NDLI is a conglomeration of freely available or institutionally contributed or donated or publisher managed contents. Almost all these contents are hosted and accessed from respective sources. The responsibility for authenticity, relevance, completeness, accuracy, reliability and suitability of these contents rests with the respective organization and NDLI has no responsibility or liability for these. Every effort is made to keep the NDLI portal up and running smoothly unless there are some unavoidable technical issues.

Feedback

Sponsor

Ministry of Education, through its National Mission on Education through Information and Communication Technology (NMEICT), has sponsored and funded the National Digital Library of India (NDLI) project.

Contact National Digital Library of India
Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302
See location in the Map
03222 282435
Mail: support@ndl.gov.in
Sl. Authority Responsibilities Communication Details
1 Ministry of Education (GoI),
Department of Higher Education
Sanctioning Authority https://www.education.gov.in/ict-initiatives
2 Indian Institute of Technology Kharagpur Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project https://www.iitkgp.ac.in
3 National Digital Library of India Office, Indian Institute of Technology Kharagpur The administrative and infrastructural headquarters of the project Dr. B. Sutradhar  bsutra@ndl.gov.in
4 Project PI / Joint PI Principal Investigator and Joint Principal Investigators of the project Dr. B. Sutradhar  bsutra@ndl.gov.in
Prof. Saswat Chakrabarti  will be added soon
5 Website/Portal (Helpdesk) Queries regarding NDLI and its services support@ndl.gov.in
6 Contents and Copyright Issues Queries related to content curation and copyright issues content@ndl.gov.in
7 National Digital Library of India Club (NDLI Club) Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach clubsupport@ndl.gov.in
8 Digital Preservation Centre (DPC) Assistance with digitizing and archiving copyright-free printed books dpc@ndl.gov.in
9 IDR Setup or Support Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops idr@ndl.gov.in
I will try my best to help you...
Cite this Content
Loading...