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Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) Methods
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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)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1002/qsar.200290001openalex-snapshot
Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
inferredcites →https://doi.org/10.1007/bf00124349openalex-snapshot
CAVEAT: A program to facilitate the design of organic molecules
inferredcites →https://doi.org/10.1016/0263-7855(89)80015-3openalex-snapshot
Molecular mechanics and X-ray crystal structure investigations on conformations of 11β substituted 4,9-dien-3-one steroids
inferredcites →https://doi.org/10.1016/j.jmgm.2004.04.004openalex-snapshot
Alignment of three-dimensional molecules using an image recognition algorithm
inferredcites →https://doi.org/10.1016/s0223-5234(00)00168-9openalex-snapshot
Application of (quantitative) structure–activity relationships to progestagens: from serendipity to structure-based design
inferredcites →https://doi.org/10.1021/ci00036a006openalex-snapshot
Structure-activity relationship oriented languages for chemical structure representation
inferredcites →https://doi.org/10.1021/ci000463oopenalex-snapshot
A Fast Algorithm for Searching for Molecules Containing a Pharmacophore in Very Large Virtual Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci0100806openalex-snapshot
The Most Common Chemical Replacements in Drug-Like Compounds
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci049626popenalex-snapshot
Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci990263gopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
inferredcites →https://doi.org/10.1021/jm000003mopenalex-snapshot
Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
inferredcites →https://doi.org/10.1021/jm0300429openalex-snapshot
Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
inferredcites →https://doi.org/10.1021/jm049032dopenalex-snapshot
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm981012mopenalex-snapshot
Design, Synthesis, and Biological Activities of New Thieno[3,2-d]pyrimidines as Selective Type 4 Phosphodiesterase Inhibitors
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1021/jm990159qopenalex-snapshot
Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
inferredcites →https://doi.org/10.1023/a:1007959729800openalex-snapshot
Time-efficient flexible superposition of medium-sized molecules
inferredcites →https://doi.org/10.1023/a:1008027706830openalex-snapshot
RigFit: A new approach to superimposing ligand molecules
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
inferredcites →https://doi.org/10.1107/s0108768102003324openalex-snapshot
New software for searching the Cambridge Structural Database and visualizing crystal structures
inferredcites →https://doi.org/10.1109/34.993558openalex-snapshot
Shape matching and object recognition using shape contexts
inferredcites →https://doi.org/10.1201/9781351074803openalex-snapshot
Molecular Structure and Biological Activity of Steroids
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470915110.ch11openalex-snapshot
Fragment‐Based Drug Design: Considerations for Good ADME Properties
inferred← citeshttps://doi.org/10.1002/9783527654307.ch13openalex-snapshot
Perspectives from Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/chin.200649211openalex-snapshot
Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping: Use of the LAMDA, RigFit, and Field‐Based Similarity Search (FBSS) Methods.
inferred← citeshttps://doi.org/10.1002/cmdc.200800355openalex-snapshot
SHOP: A Method For Structure‐Based Fragment and Scaffold Hopping
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.02.015openalex-snapshot
New directions in library design and analysis
inferred← citeshttps://doi.org/10.1016/j.drudis.2011.10.024openalex-snapshot
Classification of scaffold-hopping approaches
inferred← citeshttps://doi.org/10.1016/j.imu.2020.100303openalex-snapshot
Cluster analysis to identify prominent patterns of anti-hypertensives: A three-tiered unsupervised learning approach
inferred← citeshttps://doi.org/10.1021/ci7001928openalex-snapshot
Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise
inferred← citeshttps://doi.org/10.1021/ci900072gopenalex-snapshot
Searching Chemical Space with the Bayesian Idea Generator
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