(Q36092809)

12 August 2017

Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015. (English)

1 reference

12 August 2017

Ashutosh Kumar

1

1 reference

PubMed ID

27484214

12 August 2017

Kam Y J Zhang

series ordinal

2

1 reference

12 August 2017

2 August 2016

1 reference

Journal of Computer - Aided Molecular Design

12 August 2017

1 reference

12 August 2017

30

1 reference

12 August 2017

9

1 reference

12 August 2017

685-693

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-016-9931-2

12 August 2017

0 references

cites work

The holistic integration of virtual screening in drug discovery

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Virtual screening—an overview

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Hierarchical virtual screening approaches in small molecule drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Virtual screening strategies in drug discovery: a critical review.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Synergies of virtual screening approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Advances in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Combination of ligand- and structure-based methods in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Computational methods in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Current trends in virtual high throughput screening using ligand-based and structure-based methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Structure-based drug screening and ligand-based drug screening with machine learning.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Extended-connectivity fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Reoptimization of MDL keys for use in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Chemical substructure search in SQL.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Pharmacophore modelling: a forty year old approach and its modern synergies

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Setting the record straight: the origin of the pharmacophore concept.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Pharmacophore-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Molecular Shape and Medicinal Chemistry: A Perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

ShaEP: molecular overlay based on shape and electrostatic potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Discovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matching

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Identification of 1,2,5-oxadiazoles as a new class of SENP2 inhibitors using structure based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

POSIT: Flexible Shape-Guided Docking For Pose Prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

SDOCKER: a method utilizing existing X-ray structures to improve docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Integration of ligand-based drug screening with structure-based drug screening by combining maximum volume overlapping score with ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

HybridDock: A Hybrid Protein-Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

A pose prediction approach based on ligand 3D shape similarity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

CSAR data set release 2012: ligands, affinities, complexes, and docking decoys

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

The SAMPL2 blind prediction challenge: introduction and overview.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Blind prediction of HIV integrase binding from the SAMPL4 challenge

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Investigation on the effect of key water molecules on docking performance in CSARdock exercise

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Overview of the CCP4 suite and current developments

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Secondary-structure matching (SSM), a new tool for fast protein structure alignment in three dimensions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Conformer generation with OMEGA: learning from the data set and the analysis of failures

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Comparison of Shape-Matching and Docking as Virtual Screening Tools

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

A Computer Program for Classifying Plants

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

RosettaScripts: a scripting language interface to the Rosetta macromolecular modeling suite

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Prediction of protein side-chain rotamers from a backbone-dependent rotamer library: a new homology modeling tool

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Backbone-dependent rotamer library for proteins. Application to side-chain prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Monte Carlo-minimization approach to the multiple-minima problem in protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

A critical assessment of docking programs and scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for fragment-based drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9931-2

Molecular shape and electrostatics in the encoding of relevant chemical information

21 January 2018

1 reference

12 December 2020

1 reference

12 December 2020

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

1 reference

12 December 2020

Prediction of protein-ligand complex structure by docking software guided by other complex structures

1 reference

12 December 2020

10.1007/S10822-016-9931-2

Identifiers

DOI

1 reference

12 August 2017

journals/jcamd/KumarZ16

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PubMed ID

27484214