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Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/bf00124324openalex-snapshot
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
inferredcites →https://doi.org/10.1007/bf00126749openalex-snapshot
Extending the trend vector: The trend matrix and sample-based partial least squares
inferredcites →https://doi.org/10.1007/s10822-004-4060-8openalex-snapshot
An automated PLS search for biologically relevant QSAR descriptors
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferredcites →https://doi.org/10.1016/j.cbpa.2004.04.005openalex-snapshot
Applying data mining techniques to library design, lead generation and lead optimization
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.016openalex-snapshot
Hit discovery and hit-to-lead approaches
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1016/j.ejmech.2006.07.017openalex-snapshot
Structure-based pharmacophore of COX-2 selective inhibitors and identification of original lead compounds from 3D database searching method
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferredcites →https://doi.org/10.1021/ci00022a012openalex-snapshot
Chemical Function Queries for 3D Database Search
inferredcites →https://doi.org/10.1021/ci000386xopenalex-snapshot
Classification of Kinase Inhibitors Using BCUT Descriptors
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/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci025586iopenalex-snapshot
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
inferredcites →https://doi.org/10.1021/ci034108kopenalex-snapshot
Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms
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/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci050519kopenalex-snapshot
Assessing Different Classification Methods for Virtual Screening
inferredcites →https://doi.org/10.1021/ci6002416openalex-snapshot
Fuzzy Tricentric Pharmacophore Fingerprints. 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/jm00251a014openalex-snapshot
Substructural analysis. Novel approach to the problem of drug design
inferredcites →https://doi.org/10.1021/jm00251a015openalex-snapshot
Preparation and antitumor activity of 4'-thio analogs of 2,2'-anhydro-1-.beta.-D-arabinofuranosylcytosine
inferredcites →https://doi.org/10.1021/jm031139yopenalex-snapshot
Fuzzy Pharmacophore Models from Molecular Alignments for Correlation-Vector-Based Virtual Screening
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050090oopenalex-snapshot
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
inferredcites →https://doi.org/10.1021/jm050619hopenalex-snapshot
Extraction and Visualization of Potential Pharmacophore Points Using Support Vector Machines: Application to Ligand-Based Virtual Screening for COX-2 Inhibitors
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/10.1023/a:1008067209563openalex-snapshot
Development of a common 3D pharmacophore for δ-opioid recognition from peptides and non-peptides using a novel computer program
inferredcites →https://doi.org/10.1023/a:1021954728347openalex-snapshot
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
inferredcites →https://doi.org/10.2174/1381612013397843openalex-snapshot
3-D Pharmacophores in Drug Discovery
inferredcites →https://doi.org/10.2174/1381612053507549openalex-snapshot
New Methodologies for Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.2174/157340907780058745openalex-snapshot
Substructural Analysis in Drug 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/cem.1364openalex-snapshot
Combination of kernel PCA and linear support vector machine for modeling a nonlinear relationship between bioactivity and molecular descriptors
inferred← citeshttps://doi.org/10.1002/chin.200824192openalex-snapshot
ChemInform Abstract: Combining Pharmacophore Fingerprints and PLS‐Discriminant Analysis for Virtual Screening and SAR Elucidation.
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
Pharmacophore-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/s11030-014-9514-xopenalex-snapshot
Analysis of structure-Caco-2 permeability relationships using a property landscape approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111935openalex-snapshot
Synthesis and anti-Mycobacterium tuberculosis activity of imide-β-carboline and carbomethoxy-β-carboline derivatives
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.07.005openalex-snapshot
Calculation and application of activity discriminants in lead optimization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.12.004openalex-snapshot
Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00589openalex-snapshot
Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1021/ci300547gopenalex-snapshot
Combination of Similarity Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1038/s42256-021-00301-6openalex-snapshot
Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations
inferred← citeshttps://doi.org/10.1155/joch/3651186openalex-snapshot
Identification of Apixaban as a Potential Inhibitor of the SARS‐CoV‐2 Main Protease: A Multistage Computational Study
inferred← citeshttps://doi.org/10.21203/rs.3.rs-905935/v1openalex-snapshot
Discovery of Novel Inhibitors Targeting HDM2: Virtual Screening, Molecular Dynamics Simulation and Binding affinity predication
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