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Comparison of ultra‐fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

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What this work says

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

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot

A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

inferredcites →https://doi.org/10.1002/cmdc.200700026openalex-snapshot

Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure

inferredcites →https://doi.org/10.1002/jcc.20681openalex-snapshot

Ultrafast shape recognition to search compound databases for similar molecular shapes

inferredcites →https://doi.org/10.1002/minf.201000055openalex-snapshot

In Silico Receptorome Screening of Antipsychotic Drugs

inferredcites →https://doi.org/10.1007/s10822-007-9167-2openalex-snapshot

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

inferredcites →https://doi.org/10.1007/s10822-010-9374-0openalex-snapshot

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

inferredcites →https://doi.org/10.1007/s10822-011-9465-6openalex-snapshot

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

inferredcites →https://doi.org/10.1016/j.jmgm.2009.01.001openalex-snapshot

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci100031xopenalex-snapshot

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

inferredcites →https://doi.org/10.1021/ci200166topenalex-snapshot

Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel

inferredcites →https://doi.org/10.1021/ci2002022openalex-snapshot

Drug Effect Prediction by Polypharmacology-Based Interaction Profiling

inferredcites →https://doi.org/10.1021/ci2003544openalex-snapshot

Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

inferredcites →https://doi.org/10.1021/ci8000259openalex-snapshot

Quantifying the Relationships among Drug Classes

inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot

A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction

inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot

Benchmarking Sets for Molecular Docking

inferredcites →https://doi.org/10.1021/jm101020zopenalex-snapshot

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

inferredcites →https://doi.org/10.1021/jm200666aopenalex-snapshot

Chemical Structural Novelty: On-Targets and Off-Targets

inferredcites →https://doi.org/10.1023/a:1008100132405openalex-snapshot

Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition

inferredcites →https://doi.org/10.1038/msb.2009.98openalex-snapshot

A side effect resource to capture phenotypic effects of drugs

inferredcites →https://doi.org/10.1038/nature11159openalex-snapshot

Large-scale prediction and testing of drug activity on side-effect targets

inferredcites →https://doi.org/10.1038/nature11691openalex-snapshot

Automated design of ligands to polypharmacological profiles

inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot

Relating protein pharmacology by ligand chemistry

inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot

Network pharmacology: the next paradigm in drug discovery

inferredcites →https://doi.org/10.1038/nrc2787openalex-snapshot

Targeting the cancer kinome through polypharmacology

inferredcites →https://doi.org/10.1038/nrd1346openalex-snapshot

Magic shotguns versus magic bullets: selectively non-selective drugs for mood disorders and schizophrenia

inferredcites →https://doi.org/10.1038/nrd1904openalex-snapshot

Rescuing drug discovery: in vivo systems pathology and systems pharmacology

inferredcites →https://doi.org/10.1093/bioinformatics/btp465openalex-snapshot

Network analyses in systems pharmacology

inferredcites →https://doi.org/10.1093/bioinformatics/btq675openalex-snapshot

Cytoscape 2.8: new features for data integration and network visualization

inferredcites →https://doi.org/10.1093/bioinformatics/btr120openalex-snapshot

sc-PDB: a database for identifying variations and multiplicity of ‘druggable’ binding sites in proteins

inferredcites →https://doi.org/10.1093/nar/25.17.3389openalex-snapshot

Gapped BLAST and PSI-BLAST: a new generation of protein database search programs

inferredcites →https://doi.org/10.1093/nar/gki524openalex-snapshot

TM-align: a protein structure alignment algorithm based on the TM-score

inferredcites →https://doi.org/10.1093/nar/gkj161openalex-snapshot

The Universal Protein Resource (UniProt): an expanding universe of protein information

inferredcites →https://doi.org/10.1093/nar/gkl114openalex-snapshot

TarFisDock: a web server for identifying drug targets with docking approach

inferredcites →https://doi.org/10.1093/nar/gkl971openalex-snapshot

The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data

inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot

PubChem: a public information system for analyzing bioactivities of small molecules

inferredcites →https://doi.org/10.1093/nar/gkq1126openalex-snapshot

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

inferredcites →https://doi.org/10.1093/nar/gkr1011openalex-snapshot

STITCH 3: zooming in on protein-chemical interactions

inferredcites →https://doi.org/10.1098/rsif.2009.0170openalex-snapshot

Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N -acetyltransferases

inferredcites →https://doi.org/10.1110/ps.062238406openalex-snapshot

Peptide deformylase is a potential target for anti‐Helicobacter pylori drugs: Reverse docking, enzymatic assay, and X‐ray crystallography validation

inferredcites →https://doi.org/10.1126/science.132.3434.1115openalex-snapshot

A Computer Program for Classifying Plants

inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot

Open Babel: An open chemical toolbox

What points at this work

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

inferred← citeshttps://doi.org/10.1002/minf.201800050openalex-snapshot

Polypharmacological Drug−target Inference for Chemogenomics

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Chemoinformatics Approach for the Design and Screening of Focused Virtual Libraries

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In silico database screening of potential targets and pathways of compounds contained in plants used for psoriasis vulgaris

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Computational tools in cheminformatics

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Can we reliably identify drug targets at the proteome scale using AlphaFold based docking or generative AI?

inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot

Concepts and applications of chemical fingerprint for hit and lead screening

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Optimal HTS Fingerprint Definitions by Using a Desirability Function and a Genetic Algorithm

inferred← citeshttps://doi.org/10.1021/acschembio.6b00253openalex-snapshot

3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping

inferred← citeshttps://doi.org/10.1021/acschembio.6b00358openalex-snapshot

Aggregated Compound Biological Signatures Facilitate Phenotypic Drug Discovery and Target Elucidation

inferred← citeshttps://doi.org/10.1038/s41598-017-04264-wopenalex-snapshot

Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space

inferred← citeshttps://doi.org/10.1109/icodsa58501.2023.10277245openalex-snapshot

Implementation of SMILES2Vec-based LSTM for Predicting Drug Side Effects: Case Study of Hepatobiliary Disorder

inferred← citeshttps://doi.org/10.3389/fchem.2016.00015openalex-snapshot

How Reliable Are Ligand-Centric Methods for Target Fishing?

inferred← citeshttps://doi.org/10.52711/0974-360x.2022.00484openalex-snapshot

Promiscuous or Dirty drug with Multifunctional Druggability nature of Curcumin (Curcuma longa Linn.); Repurposing in propranolol withdrawal-induced OCD related Anxiety: A promising drug discovery besides One-Drug-One-Receptor approach via in silico in vivo studies

inferred← citeshttps://doi.org/10.7717/peerj.14252openalex-snapshot

A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands

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