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Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching

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What this work says

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

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Risperidone compared with new and reference antipsychotic drugs: in vitro and in vivo receptor binding

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D4 dopamine receptor binding affinity does not distinguish between typical and atypical antipsychotic drugs

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Antagonism by neuroleptics of neurotransmitter receptors of normal human brain in vitro

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Competitive antagonism of serotonin (5-HT)2C and 5-HT2A receptormediated phosphoinositide (PI) turnover by clozapine in the rat: A comparison to other antipsychotics

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Predicting ligand binding to proteins by affinity fingerprinting

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Rational approaches to targeted polypharmacology: creating and navigating protein–ligand interaction networks

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From in silico target prediction to multi-target drug design: Current databases, methods and applications

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Muscarinic mechanisms of antipsychotic atypicality

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Pharmacological profile of neuroleptics at human monoamine transporters

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Pharmacological Comparison of the Cloned Human and Rat M2 Muscarinic Receptor Genes Expressed in the Murine Fibroblast (B82) Cell Line

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Inverse Agonist Activity of Atypical Antipsychotic Drugs at Human 5-Hydroxytryptamine2C Receptors

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Antagonism by antimuscarinic and neuroleptic compounds at the five cloned human muscarinic cholinergic receptors expressed in Chinese hamster ovary cells.

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Binding of typical and atypical antipsychotic agents to transiently expressed 5-HT1C receptors.

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Neuroleptics and learning: effects of haloperidol, molindone, mesoridazine and thioridazine on the behavior of pigeons under a repeated acquisition procedure.

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Interactions of neuroleptic metabolites with dopaminergic, alpha adrenergic and muscarinic cholinergic receptors.

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Binding of antipsychotic drugs to human brain receptors

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Antipsychotic Drugs: Prediction of Side-Effect Profiles Based on Neuroreceptor Data Derived From Human Brain Tissue

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Properties of [3H]Haloperidol and [3H]Dopamine Binding Associated with Dopamine Receptors in Calf Brain Membranes

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Protein affinity map of chemical space

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Atypical Neuroleptics Have Low Affinity for Dopamine D2 Receptors or Are Selective for D4 Receptors

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Do Novel Antipsychotics Have Similar Pharmacological Characteristics? A Review of the Evidence

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Why do we need so many chemical similarity search methods?

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Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion

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Drug Effect Prediction by Polypharmacology-Based Interaction Profiling

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Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

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Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching

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“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?

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An Efficient in Silico Screening Method Based on the Protein−Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands

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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem

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Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics

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Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity

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New pyridobenzodiazepine derivatives as potential antipsychotics: synthesis and neurochemical study

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Pyrrole Mannich bases as potential antipsychotic agents

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Synthesis and biological evaluation of 1-(1,2-benzisothiazol-3-yl)- and (1,2-benzisoxazol-3-yl)piperazine derivatives as potential antipsychotic agents

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Synthesis and Structure−Affinity Relationship Investigations of 5-Heteroaryl-Substituted Analogues of the Antipsychotic Sertindole. A New Class of Highly Selective α1Adrenoceptor Antagonists

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Selective Optimization of Side Activities: Another Way for Drug Discovery

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Classification of Chemical Compounds by Protein−Compound Docking for Use in Designing a Focused Library

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Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors

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Molecular Similarity Based on DOCK-Generated Fingerprints

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New (Sulfonyloxy)piperazinyldibenzazepines as Potential Atypical Antipsychotics: Chemistry and Pharmacological Evaluation

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In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes

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Further development and validation of empirical scoring functions for structure-based binding affinity prediction

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Relating protein pharmacology by ligand chemistry

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Network pharmacology: the next paradigm in drug discovery

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Antipsychotic drugs which elicit little or no Parkinsonism bind more loosely than dopamine to brain D2 receptors, yet occupy high levels of these receptors

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H1-Histamine Receptor Affinity Predicts Short-Term Weight Gain for Typical and Atypical Antipsychotic Drugs

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Can an in silico drug-target search method be used to probe potential mechanisms of medicinal plant ingredients?

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Histamine H1 receptors identified in mammalian brain membranes with [3H]mepyramine.

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PASS: identification of probable targets and mechanisms of toxicity

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

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PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

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Neuroleptic Binding to Human Brain Receptors: Relation to Clinical Effectsa

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Dopamine receptor binding predicts clinical and pharmacological potencies of antischizophrenic drugs

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

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Droperidol Prevents Serotonin-Induced Bronchospasm in the Guinea Pig

What points at this work

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

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Polypharmacology in Drug Discovery

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Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction

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Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

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Web-Based Tools for Polypharmacology Prediction

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A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

inferred← citeshttps://doi.org/10.1155/2014/421693openalex-snapshot

DockScreen: A Database of In Silico Biomolecular Interactions to Support Computational Toxicology

inferred← citeshttps://doi.org/10.1186/s13321-017-0199-xopenalex-snapshot

The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

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QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction

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Large-Scale Chemical Similarity Networks for Target Profiling of Compounds Identified in Cell-Based Chemical Screens

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Identification of PPARγ ligands with One-dimensional Drug Profile Matching

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Critical Insight into the Design of PPAR-γ Agonists by Virtual Screening Techniques

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One Drug for Multiple Targets: A Computational Perspective

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NMR-Guided Repositioning of Non-Steroidal Anti-Inflammatory Drugs into Tight Junction Modulators

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Additional file 1 of QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction

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