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Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Using ZINC to Acquire a Virtual Screening Library

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Shapelets: Possibilities and limitations of shape‐based virtual screening

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Chemoinformatics Approaches to Virtual Screening. Von Alexandre Varnek und Alexander Tropsha (Hrsg.)

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RosettaLigand Docking with Full Ligand and Receptor Flexibility

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Is it possible to increase hit rates in structure-based virtual screening by pharmacophore filtering? An investigation of the advantages and pitfalls of post-filtering

inferredcites →https://doi.org/10.1016/j.sbi.2008.01.004openalex-snapshot

Flexible ligand docking to multiple receptor conformations: a practical alternative

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

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Protein–ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening

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The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships

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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

inferredcites →https://doi.org/10.1021/ci050034wopenalex-snapshot

Consensus Scoring Criteria for Improving Enrichment in Virtual Screening

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A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening

inferredcites →https://doi.org/10.1021/ci050410copenalex-snapshot

Using Pharmacophore Models To Gain Insight into Structural Binding and Virtual Screening: An Application Study with CDK2 and Human DHFR

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Alternative to Consensus ScoringA New Approach Toward the Qualitative Combination of Docking Algorithms

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Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries

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Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

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Comparison of Topological, Shape, and Docking Methods in Virtual Screening

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inferredcites →https://doi.org/10.1021/ci9003706openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci990316uopenalex-snapshot

Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients

inferredcites →https://doi.org/10.1021/jm0004749openalex-snapshot

Pharmacophore Analysis of the Nuclear Oxysterol Receptor LXRα

inferredcites →https://doi.org/10.1021/jm030271vopenalex-snapshot

HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases

inferredcites →https://doi.org/10.1021/jm0302997openalex-snapshot

Evaluation of Docking Performance: Comparative Data on Docking Algorithms

inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot

Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4

inferredcites →https://doi.org/10.1021/jm0493818openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm050262hopenalex-snapshot

Fast Structure-Based Virtual Ligand Screening Combining FRED, DOCK, and Surflex

inferredcites →https://doi.org/10.1021/jm060961+openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm801306gopenalex-snapshot

Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors

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inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot

Integration of virtual and high-throughput screening

inferredcites →https://doi.org/10.1042/bst0300797openalex-snapshot

Virtual screening: a real screening complement to high-throughput screening

inferredcites →https://doi.org/10.1073/pnas.96.1.266openalex-snapshot

Structural requirements of ligands for the oxysterol liver X receptors LXRα and LXRβ

inferredcites →https://doi.org/10.1074/jbc.m302260200openalex-snapshot

X-ray Crystal Structure of the Liver X Receptor β Ligand Binding Domain

inferredcites →https://doi.org/10.1074/jbc.m304842200openalex-snapshot

The Three-dimensional Structure of the Liver X Receptor β Reveals a Flexible Ligand-binding Pocket That Can Accommodate Fundamentally Different Ligands

inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot

The Protein Data Bank

inferredcites →https://doi.org/10.1093/nar/gkl958openalex-snapshot

IntAct--open source resource for molecular interaction data

inferredcites →https://doi.org/10.1093/nar/gkm175openalex-snapshot

Regulation of histone H3K4 tri-methylation and PAF complex recruitment by the Ccr4-Not complex

inferredcites →https://doi.org/10.1093/nar/gkn664openalex-snapshot

The Universal Protein Resource (UniProt) 2009

inferredcites →https://doi.org/10.1093/protein/6.7.723openalex-snapshot

Matching chemistry and shape in molecular docking

inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot

PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

inferredcites →https://doi.org/10.1145/1656274.1656278openalex-snapshot

The WEKA data mining software

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Liver X receptors and regulate renin expression in vivo

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Grid'5000: A Large Scale And Highly Reconfigurable Experimental Grid Testbed

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MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

inferredcites →https://doi.org/10.1186/1752-153x-2-3openalex-snapshot

A novel hybrid ultrafast shape descriptor method for use in virtual screening

inferredcites →https://doi.org/10.1208/s12248-009-9094-3openalex-snapshot

Recent Advances in Structure-Based Virtual Screening of G-Protein Coupled Receptors

inferredcites →https://doi.org/10.1385/1-59259-964-8:375openalex-snapshot

Chemical Database Preparation for Compound Acquisition or Virtual Screening

inferredcites →https://doi.org/10.2174/092986708783330584openalex-snapshot

Design, Structure Activity Relationships and X-Ray Co-Crystallography of Non-Steroidal LXR Agonists

inferredcites →https://doi.org/10.2174/092986708784049630openalex-snapshot

Pharmacophore-Based Virtual Screening

inferredcites →https://doi.org/10.2174/138620706779026042openalex-snapshot

Comparative Molecular Surface Analysis (CoMSA) for Virtual Combinatorial Library Screening of Styrylquinoline HIV-1 Blocking Agents

inferredcites →https://doi.org/10.5220/0002292301460151openalex-snapshot

A KDD APPROACH FOR DESIGNING FILTERING STRATEGIES TO IMPROVE VIRTUAL SCREENING

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Applications of Rule‐Based Methods to Data Mining of Polypharmacology Data Sets

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Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach

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Identification of Novel Liver X Receptor Activators by Structure-Based Modeling

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Integrated In Vitro – In Silico Screening Strategy for the Discovery of Antibacterial Compounds

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Screening for liver X receptor modulators: Where are we and for what use?

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Improving molecular fingerprint similarity via enhanced folding

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Predictive classification models and targets identification for betulin derivatives as Leishmania donovani inhibitors

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One Century of Study: What We Learned about Paracoccidioides and How This Pathogen Contributed to Advances in Antifungal Therapy

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CoMFA/CoMSIA and Pharmacophore Modelling as a Powerful Tools for Efficient Virtual Screening: Application to Anti-Leishmanial Betulin Derivatives

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Simulation numérique et approche orientée connaissance pour la découverte de nouvelles molécules thérapeutiques

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