Exploring Structure–Activity Relationships with Three‐Dimensional Matched Molecular Pairs—A Review
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201700628
Abstract: A matched molecular pair (MMP) consists of two small molecules that differ by a few atoms only. The minor structural difference between the molecules allows a detailed analysis of changes in properties. Three‐dimensional (3D) MMPs… read more here.
Keywords: three dimensional; activity relationships; structure activity; structure ... See more keywords
Molecule Ideation Using Matched Molecular Pairs.
Sign Up to like & getrecommendations! Published in 2022 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1787-8_23
Abstract: Matched Molecular Pair Analysis (MMP) is a very important tool during the lead optimization stage in drug discovery. The usefulness of this tool in the lead optimization stage has been discussed in several peer-reviewed articles.… read more here.
Keywords: molecular pairs; molecule; ideation using; molecule ideation ... See more keywords
Matched Molecular Series: Measuring SAR Similarity
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00709
Abstract: Suggesting novel compounds to be made on the basis of similarity to a previously seen structure-activity relationship (SAR) requires a measure for SAR similarity. While SAR similarity has intuitively been used by medicinal chemists for… read more here.
Keywords: molecular series; similarity; similarity metrics; matched molecular ... See more keywords
Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00335
Abstract: We have applied the two most commonly used methods for automatic matched pair identification, obtained the optimum settings, and discovered that the two methods are synergistic. A turbocharging approach to matched pair analysis is advocated… read more here.
Keywords: pair analysis; turbocharging matched; analysis; molecular pair ... See more keywords
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.7b01194
Abstract: The prediction of protein–ligand interactions and their corresponding binding free energy is a challenging task in structure-based drug design and related applications. Docking and scoring is broadly used to propose the binding mode and underlying… read more here.
Keywords: molecular pairs; scoring functions; diverse benchmark; matched molecular ... See more keywords
The use of matched molecular series networks for cross target structure activity relationship translation and potency prediction.
Sign Up to like & getrecommendations! Published in 2017 at "MedChemComm"
DOI: 10.1039/c7md00465f
Abstract: Matched molecular series (MMS) analysis is an extension of matched molecular pair (MMP) analysis where all of the MMPs belong to the same chemical series. An MMS within a biological assay is able to capture… read more here.
Keywords: molecular series; mms analysis; mms; series ... See more keywords