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Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators

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What this work says

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

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BLEEP?potential of mean force describing protein-ligand interactions: I. Generating potential

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CHARMM: The biomolecular simulation program

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Fragment of GABA A receptor containing key ligand‐binding residues overexpressed in Escherichia coli

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Improved protein–ligand docking using GOLD

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Knowledge-based scoring function to predict protein-ligand interactions

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FUGUE: sequence-structure homology recognition using environment-specific substitution tables and structure-dependent gap penalties11Edited by B. Honig

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Three-dimensional hydrogen-bond geometry and probability information from a crystal survey

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Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands

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Interaction force diagrams: new insight into ligand-receptor binding

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Classification and regression trees

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Genetic Algorithms in Molecular Modeling

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Using 3D protein structures to derive 3D-QSARs

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Similarity in drugs: reflections on analogue design

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Structural basis for ligand recognition at the benzodiazepine binding site of GABAA α3 receptor, and pharmacophore-based virtual screening approach

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Stereochemistry of polypeptide chain configurations

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An update on GABAA receptors

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Pitfalls in QSAR

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Beware of q2!

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Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

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Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis

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2D Structure Depiction

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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification

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2D Depiction of Protein−Ligand Complexes

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Bioisosterism: A Rational Approach in Drug Design

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Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis

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DrugScore Meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-Based Pair-Potentials to a Particular Protein

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Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein−Ligand Binding Interactions

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3-Phenyl-6-(2-pyridyl)methyloxy-1,2,4-triazolo[3,4-a]phthalazines and Analogues: High-Affinity γ-Aminobutyric Acid-A Benzodiazepine Receptor Ligands with α2, α3, and α5-Subtype Binding Selectivity over α1

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Discovery of Functionally Selective 7,8,9,10-Tetrahydro-7,10-ethano-1,2,4-triazolo[3,4-a]phthalazines as GABAAReceptor Agonists at the α3Subunit

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Benchmarking Sets for Molecular Docking

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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach

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Predicting binding modes, binding affinities and `hot spots' for protein-ligand complexes using a knowledge-based scoring function

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Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptors

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Benzodiazepine actions mediated by specific γ-aminobutyric acidA receptor subtypes

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Sedative but not anxiolytic properties of benzodiazepines are mediated by the GABAA receptor α1 subtype

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Feature selection and transduction for prediction of molecular bioactivity for drug design

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PROCHECK: a program to check the stereochemical quality of protein structures

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Two β‐rich structural domains in GABAA receptor α1 subunit with different physical properties: Evidence for multidomain nature of the receptor

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Statistical potential for assessment and prediction of protein structures

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A Method to Identify Protein Sequences That Fold into a Known Three-Dimensional Structure

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

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Recent advances in GABAA receptor targeting ligands

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Enrichment of virtual hits by progressive shape-matching and docking

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Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

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QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening

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Pharmacophore models for GABAAmodulators: implications in CNS drug discovery

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Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors

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The synthesis and analgesic properties of N-(benzyl)-2-hydroxy-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamides

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Multi Activity QSAR Models for Anti- Parasite Drugs Using Markov Entropy Indices

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