ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
about
A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pocketsUSR-VS: a web server for large-scale prospective virtual screening using ultrafast shape recognition techniquesUltrafast shape recognition: method and applicationsIdentification of novel drugs to target dormant micrometastasesElectrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitorsGPU-accelerated Chemical Similarity Assessment for Large Scale DatabasesComparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.USRCAT: real-time ultrafast shape recognition with pharmacophoric constraintsShaping the interaction landscape of bioactive molecules.Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space.Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015.MOST: most-similar ligand based approach to target prediction.How Reliable Are Ligand-Centric Methods for Target Fishing?Informatics, machine learning and computational medicinal chemistry.Bioactive Molecules: Perfectly Shaped for Their Target?A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening.A Bayesian Target Predictor Method based on Molecular Pairing Energies estimation.SwissTargetPrediction: a web server for target prediction of bioactive small molecules.Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening.Analysis of HIV protease binding pockets based on 3D shape and electrostatic potential descriptors.Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds.Advances in the Development of Shape Similarity Methods and Their Application in Drug DiscoveryExploration of Piperidinols as Potential Antitubercular AgentsShape-based similarity searching in chemical databasesImproving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension
P2860
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P2860
ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
description
scientific article published on 08 July 2010
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2010
@uk
name
ElectroShape: fast molecular s ...... , chirality and electrostatics
@en
ElectroShape: fast molecular s ...... , chirality and electrostatics
@nl
type
label
ElectroShape: fast molecular s ...... , chirality and electrostatics
@en
ElectroShape: fast molecular s ...... , chirality and electrostatics
@nl
prefLabel
ElectroShape: fast molecular s ...... , chirality and electrostatics
@en
ElectroShape: fast molecular s ...... , chirality and electrostatics
@nl
P2093
P1476
ElectroShape: fast molecular s ...... , chirality and electrostatics
@en
P2093
Loris Moretti
M Stuart Armstrong
Paul W Finn
Raman Sharma
Richard I Cooper
W Graham Richards
P2888
P304
P356
10.1007/S10822-010-9374-0
P577
2010-07-08T00:00:00Z