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Generation of three‐dimensional pharmacophore models
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527614776.ch3openalex-snapshot
Example for Small Molecule Modeling: Serotonin Receptor Ligands
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GPCR Antitarget Modeling: Pharmacophore Models for Biogenic Amine Binding GPCRs to Avoid GPCR‐Mediated Side Effects
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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
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Decomposition of the Free Energy of a System in Terms of Specific Interactions
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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
inferredcites →https://doi.org/10.1007/bf01533070openalex-snapshot
ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures
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A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies
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Automated chemical hypothesis generation and database searching with Catalyst®
inferredcites →https://doi.org/10.1007/s10822-006-9070-2openalex-snapshot
A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches
inferredcites →https://doi.org/10.1007/s10822-006-9082-yopenalex-snapshot
GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
inferredcites →https://doi.org/10.1007/s10822-006-9085-8openalex-snapshot
Feature-map vectors: a new class of informative descriptors for computational drug discovery
inferredcites →https://doi.org/10.1007/s10822-006-9086-7openalex-snapshot
Incorporating partial matches within multiobjective pharmacophore identification
inferredcites →https://doi.org/10.1007/s10822-006-9087-6openalex-snapshot
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
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Alignment of three-dimensional molecules using an image recognition algorithm
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A Molecular Orbital Calculation of the Preferred Conformation of Nicotine
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Glossary of Terms Used in Medicinal Chemistry (IUPAC Recommendations 1997)
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Approaches to virtual library design
inferredcites →https://doi.org/10.1021/bk-1979-0112.ch009openalex-snapshot
The Conformational Parameter in Drug Design: The Active Analog Approach
inferredcites →https://doi.org/10.1021/ci00056a002openalex-snapshot
Algorithms for the identification of three-dimensional maximal common substructures
inferredcites →https://doi.org/10.1021/ci049885eopenalex-snapshot
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
inferredcites →https://doi.org/10.1021/ci050427vopenalex-snapshot
PharmID: Pharmacophore Identification Using Gibbs Sampling
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci6005646openalex-snapshot
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/ci960464+openalex-snapshot
“Shrink-Wrap” Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching
inferredcites →https://doi.org/10.1021/ja00194a035openalex-snapshot
An internal-coordinate Monte Carlo method for searching conformational space
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/ja203929xopenalex-snapshot
Diverse Fragment Clustering and Water Exclusion Identify Protein Hot Spots
inferredcites →https://doi.org/10.1021/ja961482aopenalex-snapshot
Simulated Annealing of Chemical Potential: A General Procedure for Locating Bound Waters. Application to the Study of the Differential Hydration Propensities of the Major and Minor Grooves of DNA
inferredcites →https://doi.org/10.1021/jm00090a001openalex-snapshot
3D database searching in drug design
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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6-Acylamino-2-aminoquinolines as Potent Melanin-Concentrating Hormone 1 Receptor Antagonists. Identification, Structure−Activity Relationship, and Investigation of Binding Mode
inferredcites →https://doi.org/10.1021/jm061134bopenalex-snapshot
Identification of Hot Spots within Druggable Binding Regions by Computational Solvent Mapping of Proteins
inferredcites →https://doi.org/10.1021/jm9708691openalex-snapshot
Pharmacophores Incorporating Numerous Excluded Volumes Defined by X-ray Crystallographic Structure in Three-Dimensional Database Searching: Application to the Thyroid Hormone Receptor
inferredcites →https://doi.org/10.1021/jm980409nopenalex-snapshot
Lead Generation Using Pharmacophore Mapping and Three-Dimensional Database Searching: Application to Muscarinic M3 Receptor Antagonists
inferredcites →https://doi.org/10.1023/a:1008019326401openalex-snapshot
Strategies for the determination of pharmacophoric 3D database queries
inferredcites →https://doi.org/10.1023/a:1008191129541openalex-snapshot
Refinement of Catalyst hypotheses using simplex optimisation
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1038/nrd1343openalex-snapshot
Small-molecule inhibitors of protein–protein interactions: progressing towards the dream
inferredcites →https://doi.org/10.1080/01621459.1976.10480949openalex-snapshot
Science and Statistics
inferredcites →https://doi.org/10.1080/10629369808039146openalex-snapshot
Addressing the Challenges Posed by Combinatorial Chemistry: 3D Databases, Pharmacophore Recognition and Beyond
inferredcites →https://doi.org/10.1093/bioinformatics/btp036openalex-snapshot
Fragment-based identification of druggable ‘hot spots’ of proteins using Fourier domain correlation techniques
inferredcites →https://doi.org/10.1126/science.1194923openalex-snapshot
Is the Tide Turning for New Malaria Medicines?
inferredcites →https://doi.org/10.1126/science.8211139openalex-snapshot
Detecting Subtle Sequence Signals: a Gibbs Sampling Strategy for Multiple Alignment
inferredcites →https://doi.org/10.1201/9781420028775openalex-snapshot
Virtual Screening in Drug Discovery
inferredcites →https://doi.org/10.1517/17460441.1.3.261openalex-snapshot
Pharmacophore modelling: applications in drug discovery
inferredcites →https://doi.org/10.2174/1381612033454568openalex-snapshot
Pharmacophore Discovery - Lessons Learned
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Pharmacophore Models for Toxicology Prediction
inferred← citeshttps://doi.org/10.1002/wcms.1468openalex-snapshot
Next generation 3D pharmacophore modeling
inferred← citeshttps://doi.org/10.1007/7653_2015_46openalex-snapshot
Pharmacophore Modeling: Methods and Applications
inferred← citeshttps://doi.org/10.1007/978-981-15-6815-2_10openalex-snapshot
Advances in Pharmacophore Modeling and Its Role in Drug Designing
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Computational Approaches for Identifying Therapeutic Potential of Phytocompounds
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