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Jul 26, 2022 · The other three (Soergel, Euclidean, and Hamming coefficients) are distance or dissimilarity metrics (D AB), which quantify how dissimilar the molecules are. These dissimilarity measures can be converted into similarity measures in a simple way.
Nov 22, 2014 · Given that a matrix of similarity, dissimilarity, or distance values can be computed for each unique pair of molecules, the question now becomes, “How can this array of values be transformed into a set of coordinates that define the positions of molecules in a coordinate-based CS?”
- Gerald M. Maggiora, Gerald M. Maggiora
- gerry.maggiora@gmail.com
- 2014
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Jul 26, 2022 · The Similar-Structure, Similar Property Principle is the fundamental assertion that similar molecules will also tend to exhibit similar properties. These properties can either be physical (e.g. boiling points) or biological (e.g. activity).
Molecular similarity is a pervasive concept in chemistry. It is essential to many aspects of chemical reasoning and analysis and is perhaps the fundamental assumption underlying medicinal chemistry. Dissimilarity, the complement of similarity, also plays a major role in a growing number of applicati ….
- Gerald M. Maggiora, Veerabahu Shanmugasundaram
- 2011
Jan 26, 2024 · Two molecules having a high value of similarity will possess a low value of distance. Researchers from around the world have worked on the establishment of various similarity and distance coefficients that can quantify the degree or level of similarity/dissimilarity between molecules.
Oct 1, 2020 · Abstract. Comparison of compounds similarity is one of the main strategies of virtual screening protocols. Both similarity and dissimilarity concepts are of great importance during the search for new active compounds. Similarity is important due to the assumption that underlies the process of searching for new drug candidates: structurally ...
- Krzysztof Rajda, Sabina Podlewska, Sabina Podlewska
- 2020
Jan 21, 2022 · We define the dissimilarity values by the Tanimoto dissimilarity of MACCS keys or ECFP. Depending on the choice of descriptors, we denote the diversity criterion by MPD-MK or MPD-EF,...
