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Atom-Centered Interacting Fragments and Similarity Search Applications

https://doi.org/10.1021/ci9004223
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What this work says

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

inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
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/ci00049a008openalex-snapshot
Implementation of nearest-neighbor searching in an online chemical structure search system
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci049870gopenalex-snapshot
Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/ci600253eopenalex-snapshot
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
inferredcites →https://doi.org/10.1021/ci800322yopenalex-snapshot
Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein−Ligand Interactions
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/jm030331xopenalex-snapshot
Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein−Ligand Binding Interactions
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
inferredcites →https://doi.org/10.1038/nature08144openalex-snapshot
The structure and function of G-protein-coupled receptors
inferredcites →https://doi.org/10.1039/j39710003702openalex-snapshot
Analysis of structural characteristics of chemical compounds in a large computer-based file. Part II. Atom-centred fragments
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00829.xopenalex-snapshot
Utilizing Target–Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00830.xopenalex-snapshot
Filtering and Counting of Extended Connectivity Fingerprint Features Maximizes Compound Recall and the Structural Diversity of Hits
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00890.xopenalex-snapshot
Three‐Dimensional Protein–Ligand Interaction Scaling of Two‐Dimensional Fingerprints
inferredcites →https://doi.org/10.1126/science.1164772openalex-snapshot
The 2.6 Angstrom Crystal Structure of a Human A 2A Adenosine Receptor Bound to an Antagonist

What points at this work

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

inferred← citeshttps://doi.org/10.1002/minf.201100098openalex-snapshot
Navigating Drug‐Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks
inferred← citeshttps://doi.org/10.1002/minf.201200126openalex-snapshot
Integrated One‐Against‐One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.11.018openalex-snapshot
Structure-based protein–ligand interaction fingerprints for binding affinity prediction
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2014.05.006openalex-snapshot
Polypharmacology rescored: Protein–ligand interaction profiles for remote binding site similarity assessment
inferred← citeshttps://doi.org/10.1021/ci1001197openalex-snapshot
Rationalization of the Performance and Target Dependence of Similarity Searching Incorporating Protein−Ligand Interaction Information
inferred← citeshttps://doi.org/10.1038/s41598-017-08848-4openalex-snapshot
A de novo substructure generation algorithm for identifying the privileged chemical fragments of liver X receptorβ agonists
inferred← citeshttps://doi.org/10.1038/s41598-017-11924-4openalex-snapshot
From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns
inferred← citeshttps://doi.org/10.1101/2022.02.09.479729openalex-snapshot
Identification of Catechins Binding Pockets in Monomeric A β 42 Through Ensemble Docking and MD Simulations
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2010.01007.xopenalex-snapshot
Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information
inferred← citeshttps://doi.org/10.12688/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.12688/f1000research.3713.1openalex-snapshot
Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer
inferred← citeshttps://doi.org/10.1517/17460441.2010.486830openalex-snapshot
Advances in 2D fingerprint similarity searching
inferred← citeshttps://doi.org/10.3390/ijms24098161openalex-snapshot
Identification of Catechins’ Binding Sites in Monomeric Aβ42 through Ensemble Docking and MD Simulations
inferred← citeshttps://doi.org/10.3410/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.4155/fmc.11.18openalex-snapshot
Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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