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MED-SuMoLig: A New Ligand-Based Screening Tool for Efficient Scaffold Hopping

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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)1098-1128(199601)16:1<3::aid-med1>3.0.co;2-6openalex-snapshot

The art and practice of structure-based drug design: A molecular modeling perspective

inferredcites →https://doi.org/10.1002/0470037237openalex-snapshot

Computer Applications in Pharmaceutical Research and Development

inferredcites →https://doi.org/10.1002/1439-7633(20020301)3:2/3<246::aid-cbic246>3.0.co;2-#openalex-snapshot

pH‐Dependent Binding Modes Observed in Trypsin Crystals: Lessons for Structure‐Based Drug Design

inferredcites →https://doi.org/10.1002/chin.200642205openalex-snapshot

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.

inferredcites →https://doi.org/10.1002/prot.10339openalex-snapshot

A new bioinformatic approach to detect common 3D sites in protein structures

inferredcites →https://doi.org/10.1006/jmbi.1996.0885openalex-snapshot

Guanidinobenzoic acid inhibitors of influenza virus neuraminidase 1 1Edited by R. Huber

inferredcites →https://doi.org/10.1016/j.bmc.2006.09.021openalex-snapshot

Probing the physicochemical and structural requirements for glycogen synthase kinase-3α inhibition: 2D-QSAR for 3-anilino-4-phenylmaleimides

inferredcites →https://doi.org/10.1016/j.bmc.2006.10.013openalex-snapshot

3D pharmacophore based virtual screening of T-type calcium channel blockers

inferredcites →https://doi.org/10.1016/j.bmcl.2006.07.041openalex-snapshot

Cluster analysis and two-dimensional quantitative structure–activity relationship (2D-QSAR) of Pseudomonas aeruginosa deacetylase LpxC inhibitors

inferredcites →https://doi.org/10.1016/j.cbpa.2006.06.022openalex-snapshot

Streamlining lead discovery by aligning in silico and high-throughput screening

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.jmgm.2006.09.003openalex-snapshot

3D QSAR comparative molecular field analysis on nonsteroidal farnesoid X receptor activators

inferredcites →https://doi.org/10.1016/s1367-5931(01)00275-7openalex-snapshot

Two-dimensional gel electrophoresis: recent advances in sample preparation, detection and quantitation

inferredcites →https://doi.org/10.1016/s1367-5931(02)00339-3openalex-snapshot

Lead discovery using molecular docking

inferredcites →https://doi.org/10.1021/bi0205449openalex-snapshot

Influenza Neuraminidase Inhibitors: Structure-Based Design of a Novel Inhibitor Series

inferredcites →https://doi.org/10.1021/ci0503255openalex-snapshot

On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors

inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot

Chemical Similarity Searching

inferredcites →https://doi.org/10.1021/jm0111346openalex-snapshot

Design and Quantitative Structure−Activity Relationship of 3-Amidinobenzyl-1 H -indole-2-carboxamides as Potent, Nonchiral, and Selective Inhibitors of Blood Coagulation Factor Xa

inferredcites →https://doi.org/10.1021/jm0203837openalex-snapshot

Molecular Structures of Human Factor Xa Complexed with Ketopiperazine Inhibitors: Preference for a Neutral Group in the S1 Pocket

inferredcites →https://doi.org/10.1021/jm049662fopenalex-snapshot

Combined Target-Based and Ligand-Based Drug Design Approach as a Tool To Define a Novel 3D-Pharmacophore Model of Human A3Adenosine Receptor Antagonists: Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine Derivatives as a Key Study

inferredcites →https://doi.org/10.1021/jm0600794openalex-snapshot

The Discovery of New 11β-Hydroxysteroid Dehydrogenase Type 1 Inhibitors by Common Feature Pharmacophore Modeling and Virtual Screening

inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot

Comparison of Shape-Matching and Docking as Virtual Screening Tools

inferredcites →https://doi.org/10.1038/432005bopenalex-snapshot

Green groups baulk at joining nanotechnology talks

inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot

Virtual screening of chemical libraries

inferredcites →https://doi.org/10.1073/pnas.92.8.3298openalex-snapshot

Protein structure-based design of potent orally bioavailable, nonpeptide inhibitors of human immunodeficiency virus protease.

inferredcites →https://doi.org/10.1093/bioinformatics/bti645openalex-snapshot

The SuMo server: 3D search for protein functional sites

inferredcites →https://doi.org/10.1104/pp.105.062687openalex-snapshot

ChemMine. A Compound Mining Database for Chemical Genomics

inferredcites →https://doi.org/10.2174/138955706778560157openalex-snapshot

Virtual Screening: Are We There Yet?

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/chin.200734203openalex-snapshot

MED‐SuMoLig: A New Ligand‐Based Screening Tool for Efficient Scaffold Hopping.

inferred← citeshttps://doi.org/10.1002/cmdc.200900254openalex-snapshot

A Virtual Screening Study of the 18 kDa Translocator Protein using Pharmacophore Models Combined with 3D‐QSAR Studies

inferred← citeshttps://doi.org/10.1002/minf.201000099openalex-snapshot

ISIDA Property‐Labelled Fragment Descriptors

inferred← citeshttps://doi.org/10.1002/minf.201700008openalex-snapshot

Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties

inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot

Pharmacophore-Based Virtual Screening

inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_9openalex-snapshot

AMMOS Software: Method and Application

inferred← citeshttps://doi.org/10.1007/978-94-007-5285-6_1openalex-snapshot

SuMo: A Tool for Protein Function Inference Based on 3D Structures Comparisons

inferred← citeshttps://doi.org/10.1007/s10989-011-9286-4openalex-snapshot

Peptide Scaffolds: Flexible Molecular Structures With Diverse Therapeutic Potentials

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.ddtec.2010.10.004openalex-snapshot

‘Fuzziness’ in pharmacophore-based virtual screening and de novo design

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00134openalex-snapshot

VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein–Ligand Complexes

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00275openalex-snapshot

HybridDock: A Hybrid Protein–Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches

inferred← citeshttps://doi.org/10.1021/ci200060sopenalex-snapshot

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

inferred← citeshttps://doi.org/10.1021/ci2002704openalex-snapshot

Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring

inferred← citeshttps://doi.org/10.1021/ci700380xopenalex-snapshot

Alternative Global Goodness Metrics and Sensitivity Analysis: Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods

inferred← citeshttps://doi.org/10.1021/ci800064zopenalex-snapshot

Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

inferred← citeshttps://doi.org/10.1021/ci900204yopenalex-snapshot

LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening

inferred← citeshttps://doi.org/10.1021/jm401045nopenalex-snapshot

Discovery of Pteridin-7(8H)-one-Based Irreversible Inhibitors Targeting the Epidermal Growth Factor Receptor (EGFR) Kinase T790M/L858R Mutant

inferred← citeshttps://doi.org/10.1021/jm800829vopenalex-snapshot

Computational Studies of Epidermal Growth Factor Receptor: Docking Reliability, Three-Dimensional Quantitative Structure−Activity Relationship Analysis, and Virtual Screening Studies

inferred← citeshttps://doi.org/10.1038/s41598-018-37908-6openalex-snapshot

OptiPharm: An evolutionary algorithm to compare shape similarity

inferred← citeshttps://doi.org/10.1093/bib/bbab231openalex-snapshot

A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening

inferred← citeshttps://doi.org/10.1093/bioinformatics/btu692openalex-snapshot

LIGSIFT: an open-source tool for ligand structural alignment and virtual screening

inferred← citeshttps://doi.org/10.1093/bioinformatics/bty081openalex-snapshot

LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening

inferred← citeshttps://doi.org/10.1093/nar/gkp324openalex-snapshot

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

inferred← citeshttps://doi.org/10.1109/tcbb.2022.3225300openalex-snapshot

Improved Computational Drug-Repositioning by Self-Paced Non-Negative Matrix Tri-Factorization

inferred← citeshttps://doi.org/10.1186/1471-2105-10-245openalex-snapshot

Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity

inferred← citeshttps://doi.org/10.1517/17460441.2011.554393openalex-snapshot

Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package

inferred← citeshttps://doi.org/10.18632/oncotarget.21545openalex-snapshot

Accelerated bottom-up drug design platform enables the discovery of novel stearoyl-CoA desaturase 1 inhibitors for cancer therapy

inferred← citeshttps://doi.org/10.2174/092986712803530467openalex-snapshot

Fragment Based Drug Design: From Experimental to Computational Approaches

inferred← citeshttps://doi.org/10.2174/1871526510909030344openalex-snapshot

A Review of MED-SuMo Applications

inferred← citeshttps://doi.org/10.3233/thc-248005openalex-snapshot

Predicting drug-target interactions using matrix factorization with self-paced learning and dual similarity information

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Conception d'un logiciel pour la recherche de nouvelles molécules bioactives

inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot

Property-enriched fragment descriptors for adaptive QSAR

inferred← citeshttps://doi.org/10.70675/c04eeb3az351fz48ddza731z6ad3d5044e23openalex-snapshot

Développement d'outils de chémoinformatique pour l'identification d'inhibiteurs de protéines kinases à partir de fragments

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