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Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
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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/cmdc.200500005openalex-snapshot
Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
inferredcites →https://doi.org/10.1007/s10822-005-0097-6openalex-snapshot
A very large diversity space of synthetically accessible compounds for use with drug design programs
inferredcites →https://doi.org/10.1016/j.drudis.2006.12.003openalex-snapshot
Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective
inferredcites →https://doi.org/10.1016/s1093-3263(00)00067-xopenalex-snapshot
Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
inferredcites →https://doi.org/10.1016/s1093-3263(00)00069-3openalex-snapshot
Efficient combinatorial filtering for desired molecular properties of reaction products
inferredcites →https://doi.org/10.1021/ci00015a015openalex-snapshot
PATTY: A programmable atom type and language for automatic classification of atoms in molecular databases
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00063a010openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics
inferredcites →https://doi.org/10.1021/ci010072popenalex-snapshot
Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
inferredcites →https://doi.org/10.1021/ci025531gopenalex-snapshot
Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci960088topenalex-snapshot
Managing the Combinatorial Explosion
inferredcites →https://doi.org/10.1021/ci960091copenalex-snapshot
Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot
Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci980185hopenalex-snapshot
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
inferredcites →https://doi.org/10.1021/jm00009a003openalex-snapshot
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1021/jm049501bopenalex-snapshot
“Lead Hopping”. Validation of Topomer Similarity as a Superior Predictor of Similar Biological Activities
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
inferredcites →https://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferredcites →https://doi.org/10.1021/jm0707727openalex-snapshot
Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
inferredcites →https://doi.org/10.1021/jm800054hopenalex-snapshot
Discovery of Nonsteroidal 17β-Hydroxysteroid Dehydrogenase 1 Inhibitors by Pharmacophore-Based Screening of Virtual Compound Libraries
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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:1008184403558openalex-snapshot
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
inferredcites →https://doi.org/10.1038/nrd791openalex-snapshot
Combinatorial informatics in the post-genomics era
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.1351/pac200476050991openalex-snapshot
Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118832738.ch12openalex-snapshot
Enumeration and Visualization of Large Combinatorial Chemical Libraries
inferred← citeshttps://doi.org/10.1002/9783527633326.ch1openalex-snapshot
Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/minf.202200103openalex-snapshot
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods
inferred← citeshttps://doi.org/10.1002/prot.70005openalex-snapshot
Development of a Novel Method for Representing 3D Structures of Nucleotides Using the Concept of the TSR Algorithm and Evaluation of the Method Through Studying Specific Interactions Between DNAs and p53
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_13openalex-snapshot
LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.01.004openalex-snapshot
Very large virtual compound spaces: construction, storage and utility in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.09.001openalex-snapshot
Computational structure–activity relationship analysis of small-molecule agonists for human formyl peptide receptors
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00320openalex-snapshot
Bayesian Algorithm for Retrosynthesis
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01041openalex-snapshot
Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00290openalex-snapshot
Fast Substructure Search in Combinatorial Library Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00679openalex-snapshot
Open-Source Approach to GPU-Accelerated Substructure Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00173openalex-snapshot
The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00648openalex-snapshot
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00737openalex-snapshot
Virtual Compound Libraries in Computer-Assisted Drug Discovery
inferred← citeshttps://doi.org/10.3390/mol2net-03-05043openalex-snapshot
New Microbiological and Pharmacokinetic models
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