VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface (Q56749500)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

title

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

0 references

1 reference

graphical user interface

1 reference

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Federico Gago

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

author name string

Álvaro Cortés Cabrera

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Almudena Perona

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

Antonio Morreale

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

language of work or name

English

0 references

publication date

9 August 2011

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

9 February 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

volume

25

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

issue

9

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

page(s)

813-824

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s10822-011-9465-6

9 February 2020

exact match

0 references

cites work

Lessons from 60 years of pharmaceutical innovation

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

The many roles of computation in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Theory of free energy and entropy in noncovalent binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Stereoselectivity of Pseudomonas cepacia lipase toward secondary alcohols: a quantitative model

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Cheminformatics analysis and learning in a data pipelining environment

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Automated docking screens: a feasibility study

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Data management system for distributed virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

VSDMIP: virtual screening data management on an integrated platform.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Benchmarking sets for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

The Amber biomolecular simulation programs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

A Novel Strategy for Improving Ligand Selectivity in Receptor-Based Drug Design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Evaluation of docking functions for protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Very fast empirical prediction and rationalization of protein pKa values

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

The Blue Obelisk-interoperability in chemical informatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

A web-based platform for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

SOMA--workflow for small molecule property calculations on a multiplatform computing grid

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

The use of MoStBioDat for rapid screening of molecular diversity

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Project-focused activity and knowledge tracker: a unified data analysis, collaboration, and workflow tool for medicinal chemistry project teams

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

DOVIS: an implementation for high-throughput virtual screening using AutoDock

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Comparison of ligand- and structure-based virtual screening on the DUD data set.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Virtual screening using protein-ligand docking: avoiding artificial enrichment.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Community benchmarks for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9465-6

Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment

21 January 2018

1 reference

12 December 2020

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

1 reference

12 December 2020

Computer-aided drug design platform using PyMOL

1 reference

12 December 2020

Bioinformatics platform development: from gene to lead compound

1 reference

12 December 2020

MOPAC: a semiempirical molecular orbital program

1 reference

12 December 2020

Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the lambda repressor-operator complex

1 reference

12 December 2020

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

1 reference

12 December 2020

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

1 reference

12 December 2020

OSIRIS, an entirely in-house developed drug discovery informatics system

1 reference

12 December 2020

10.1007/S10822-011-9465-6

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21826555%20AND%20SRC:MED&resulttype=core&format=json

9 February 2020

1 reference