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Rapid evaluation of shape similarity using Gaussian functions

https://doi.org/10.1021/ci00011a016
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-uopenalex-snapshot
Optimization of Carb� molecular similarity index using gradient methods
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199705)18:7<934::aid-jcc6>3.0.co;2-sopenalex-snapshot
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199708)18:11<1344::aid-jcc2>3.0.co;2-lopenalex-snapshot
Alignment of molecules by the Monte Carlo optimization of molecular similarity indices
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:6<669::aid-qua4>3.0.co;2-uopenalex-snapshot
Molecular geometry and symmetry from a differential geometry viewpoint
inferred← citeshttps://doi.org/10.1002/0470845015.cta005openalex-snapshot
Three‐dimensional Structure Searching
inferred← citeshttps://doi.org/10.1002/9780470125847.ch1openalex-snapshot
Similarity Searching in Databases of Chemical Structures
inferred← citeshttps://doi.org/10.1002/9780470125847.ch2openalex-snapshot
Three‐Dimensional Structure Database Searches
inferred← citeshttps://doi.org/10.1002/9780470125885.ch4openalex-snapshot
Approaches to Three‐Dimensional Quantitative Structure‐Activity Relationships
inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527616824.refsopenalex-snapshot
References
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527654307.ch9openalex-snapshot
Molecular Shape
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/chin.199622316openalex-snapshot
ChemInform Abstract: A Proposal Toward the Identification of Substructure Electronic Similarity
inferred← citeshttps://doi.org/10.1002/jcc.10206openalex-snapshot
Ab initioquality one‐electron properties of large molecules: Development and testing of molecular tailoring approach
inferred← citeshttps://doi.org/10.1002/jcc.1052openalex-snapshot
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique
inferred← citeshttps://doi.org/10.1002/jcc.20498openalex-snapshot
Similarity measures based on Gaussian‐type promolecular electron density models: Alignment of small rigid molecules
inferred← citeshttps://doi.org/10.1002/jcc.20681openalex-snapshot
Ultrafast shape recognition to search compound databases for similar molecular shapes
inferred← citeshttps://doi.org/10.1002/jcc.23603openalex-snapshot
gWEGA: GPU‐accelerated WEGA for molecular superposition and shape comparison
inferred← citeshttps://doi.org/10.1002/jcc.23690openalex-snapshot
Shape‐based virtual screening with volumetric aligned molecular shapes
inferred← citeshttps://doi.org/10.1002/jcc.540151007openalex-snapshot
On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density
inferred← citeshttps://doi.org/10.1002/jcc.540161006openalex-snapshot
Toward similarity measures for macromolecular bodies: Medla test calculations for substituted benzene systems
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1002/qsar.200290001openalex-snapshot
Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
inferred← citeshttps://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferred← citeshttps://doi.org/10.1002/qsar.200530128openalex-snapshot
Modelling Toxicity using Molecular Quantum Similarity Measures
inferred← citeshttps://doi.org/10.1002/wcms.1128openalex-snapshot
Shape‐based similarity searching in chemical databases
inferred← citeshttps://doi.org/10.1002/wcms.23openalex-snapshot
Similarity searching
inferred← citeshttps://doi.org/10.1007/0-306-46857-3_17openalex-snapshot
Explicit Calculation of 3D Molecular Similarity
inferred← citeshttps://doi.org/10.1007/0-306-46873-5_10openalex-snapshot
The Design of Small- and Medium-sized Focused Combinatorial Libraries
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_440openalex-snapshot
Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR)
inferred← citeshttps://doi.org/10.1007/978-1-4612-1480-9_4openalex-snapshot
Molecular Similarity
inferred← citeshttps://doi.org/10.1007/978-1-4757-3273-3_12openalex-snapshot
Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity
inferred← citeshttps://doi.org/10.1007/978-1-4757-3273-3_4openalex-snapshot
Similarity Searching In Chemical Databases Using Molecular Fields And Data Fusion
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_6openalex-snapshot
Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design
inferred← citeshttps://doi.org/10.1007/978-3-642-41315-5_16openalex-snapshot
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
inferred← citeshttps://doi.org/10.1007/978-94-011-0497-5_28openalex-snapshot
Molecular Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_12openalex-snapshot
Comparative molecular field analysis (CoMFA)
inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_2openalex-snapshot
3D molecular similarity indices and their application in QSAR studies
inferred← citeshttps://doi.org/10.1007/978-94-015-8488-3_13openalex-snapshot
A Proposal Toward the Identification of Substructure Electronic Similarity
inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_5openalex-snapshot
Gaussian shape methods
inferred← citeshttps://doi.org/10.1007/bf00124466openalex-snapshot
Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index
inferred← citeshttps://doi.org/10.1007/bf00134174openalex-snapshot
The measurement of molecular diversity: A three-dimensional approach
inferred← citeshttps://doi.org/10.1007/bf00999591openalex-snapshot
Molecular similarity and dissimilarity
inferred← citeshttps://doi.org/10.1007/bf01164655openalex-snapshot
Macromolecular density matrices and electron densities with adjustable nuclear geometries
inferred← citeshttps://doi.org/10.1007/bf03380186openalex-snapshot
Challenges and prospects for computational aids to molecular diversity
inferred← citeshttps://doi.org/10.1007/s00214-012-1259-yopenalex-snapshot
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems
inferred← citeshttps://doi.org/10.1007/s10822-004-5202-8openalex-snapshot
Variable selection and model validation of 2D and 3D molecular descriptors>
inferred← citeshttps://doi.org/10.1007/s10822-005-9005-3openalex-snapshot
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands
inferred← citeshttps://doi.org/10.1007/s10822-005-9019-xopenalex-snapshot
Molecular shape and electrostatics in the encoding of relevant chemical information
inferred← citeshttps://doi.org/10.1007/s10822-006-9052-4openalex-snapshot
BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization
inferred← citeshttps://doi.org/10.1007/s10822-019-00236-6openalex-snapshot
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
inferred← citeshttps://doi.org/10.1007/s10822-020-00315-zopenalex-snapshot
Advances in exploring activity cliffs
inferred← citeshttps://doi.org/10.1007/s10910-005-6911-5openalex-snapshot
Molecular Nuclear Fields: A Naïve Perspective
inferred← citeshttps://doi.org/10.1007/s10910-005-9046-9openalex-snapshot
Generation of Molecular Fields, Quantum Similarity Measures and Related Questions
inferred← citeshttps://doi.org/10.1016/0223-5234(94)90141-4openalex-snapshot
Theoretical chemistry in drug discovery
inferred← citeshttps://doi.org/10.1016/0223-5234(96)88291-2openalex-snapshot
The potencies of optically active anaesthetics
inferred← citeshttps://doi.org/10.1016/0263-7855(95)00033-3openalex-snapshot
Discriminating D1 and D2 agonists with a hydrophobic similarity index
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00246-7openalex-snapshot
Ligand-Based Approaches: Core Molecular Modeling
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00262-5openalex-snapshot
Virtual Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12517-xopenalex-snapshot
Shape-Persistent Anion Receptors
inferred← citeshttps://doi.org/10.1016/j.bpc.2008.08.004openalex-snapshot
Classification of proteins based on similarity of two-dimensional protein maps
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.03.016openalex-snapshot
Novel DOCK clique driven 3D similarity database search tools for molecule shape matching and beyond: Adding flexibility to the search for ligand kin
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.001openalex-snapshot
Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.03.017openalex-snapshot
Fragment oriented molecular shapes
inferred← citeshttps://doi.org/10.1016/j.theochem.2003.11.029openalex-snapshot
The combination of principal component analysis, genetic algorithm and tabu search in 3d molecular similarity
inferred← citeshttps://doi.org/10.1016/s0065-3276(00)38002-9openalex-snapshot
Extended density functions
inferred← citeshttps://doi.org/10.1016/s0065-3276(05)49003-6openalex-snapshot
Mathematical Elements of Quantum Electronic Density Functions
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60252-xopenalex-snapshot
Functional Groups in Quantum Chemistry
inferred← citeshttps://doi.org/10.1016/s0065-7743(08)60899-4openalex-snapshot
Chapter 29. 3D Database Searching and Docking Strategles
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00363-8openalex-snapshot
Quantum mechanical origin of QSAR: theory and applications
inferred← citeshttps://doi.org/10.1016/s0223-5234(97)88915-5openalex-snapshot
Shape similarity indices are the best predictors of substituted fluoroethane and ether anaesthesia
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00110-3openalex-snapshot
Automatic generation of alignments for 3D QSAR analyses
inferred← citeshttps://doi.org/10.1016/s1380-7323(99)80025-9openalex-snapshot
Molecular similarity and host-guest interactions
inferred← citeshttps://doi.org/10.1016/s1873-9776(96)80007-1openalex-snapshot
Molecular similarity measures of conformational changes and electron density deformations
inferred← citeshttps://doi.org/10.1016/s1873-9776(96)80011-3openalex-snapshot
Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00089openalex-snapshot
Mapping Ligand-Shape Space for Protein–Ligand Systems: Distinguishing Key-in-Lock and Hand-in-Glove Proteins
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch006openalex-snapshot
Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status
inferred← citeshttps://doi.org/10.1021/ci300601qopenalex-snapshot
Enhancing Molecular Shape Comparison by Weighted Gaussian Functions
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci700130jopenalex-snapshot
A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS
inferred← citeshttps://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferred← citeshttps://doi.org/10.1021/ci900190zopenalex-snapshot
Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors
inferred← citeshttps://doi.org/10.1021/ci9600263openalex-snapshot
Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates
inferred← citeshttps://doi.org/10.1021/ct8004886openalex-snapshot
Bound Ligand Conformer Revealed by Flexible Structure Alignment in Absence of Crystal Structures: Indirect Drug Design Probed for HIV-1 Protease Inhibitors
inferred← citeshttps://doi.org/10.1021/jacs.6b00712openalex-snapshot
Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles
inferred← citeshttps://doi.org/10.1021/jm950861wopenalex-snapshot
3-Amino-3,4-dihydro-2H-1-benzopyran Derivatives as 5-HT1A Receptor Ligands and Potential Anxiolytic Agents. 2. Synthesis and Quantitative Structure−Activity Relationship Studies of Spiro[pyrrolidine- and piperidine-2,3‘(2‘H)-benzopyrans]
inferred← citeshttps://doi.org/10.1021/jp022641hopenalex-snapshot
Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions
inferred← citeshttps://doi.org/10.1023/a:1008026702439openalex-snapshot
Methodological developments and strategies for a fast flexible superposition of drug-size molecules
inferred← citeshttps://doi.org/10.1023/a:1020784004649openalex-snapshot
A General Analysis of Field-Based Molecular Similarity Indices
inferred← citeshttps://doi.org/10.1023/a:1027280526177openalex-snapshot
Excplicit calculation of 3D molecular similarity
inferred← citeshttps://doi.org/10.1038/s41598-025-93381-yopenalex-snapshot
A cohomology-based Gromov–Hausdorff metric approach for quantifying molecular similarity
inferred← citeshttps://doi.org/10.1039/9781788018982-00094openalex-snapshot
Useful Computational Chemistry Tools for Medicinal Chemistry
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/pc9939000045openalex-snapshot
Chapter 3. Molecular modelling
inferred← citeshttps://doi.org/10.1063/1.2218341openalex-snapshot
Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation
inferred← citeshttps://doi.org/10.1063/1.2945894openalex-snapshot
An efficient and accurate molecular alignment and docking technique using ab initio quality scoring
inferred← citeshttps://doi.org/10.1080/00268970310001605741openalex-snapshot
(William) Graham Richards
inferred← citeshttps://doi.org/10.1080/10629369508233998openalex-snapshot
Similarity Searching in Files of Three-Dimensional Structures: Evaluation of Similarity Coefficients and Standardisation Methods for Field-Based Similarity Searching
inferred← citeshttps://doi.org/10.1093/comjnl/41.8.547openalex-snapshot
Similarity and Dissimilarity Methods for Processing Chemical Structure Databases
inferred← citeshttps://doi.org/10.1109/access.2021.3119434openalex-snapshot
Semi-Supervised Auto-Encoder Graph Network for Diabetic Retinopathy Grading
inferred← citeshttps://doi.org/10.1109/cvpr42600.2020.00188openalex-snapshot
A Semi-Supervised Assessor of Neural Architectures
inferred← citeshttps://doi.org/10.1142/9789814447300_0041openalex-snapshot
FIELD-BASED SIMILARITY FORCING IN ENERGY MINIMIZATION AND MOLECULAR MATCHING
inferred← citeshttps://doi.org/10.1155/2014/624891openalex-snapshot
Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory
inferred← citeshttps://doi.org/10.1177/009286159603000206openalex-snapshot
The Extension and Application of Molecular Similarity Calculations to Drug Design
inferred← citeshttps://doi.org/10.1201/9780203913390.ch20openalex-snapshot
Molecular Descriptors
inferred← citeshttps://doi.org/10.1351/pac199466081589openalex-snapshot
Computer-aided drug design
inferred← citeshttps://doi.org/10.1517/17460441.3.9.1011openalex-snapshot
Virtual screening of chemical libraries for drug discovery
inferred← citeshttps://doi.org/10.2174/156802610791111489openalex-snapshot
Molecular Shape Technologies in Drug Discovery: Methods and Applications
inferred← citeshttps://doi.org/10.70675/2b288725z2446z48c5z833ezf53915cd324bopenalex-snapshot
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