Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity

Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity

3D similarity is useful in predicting the profiles of unprecedented molecular frameworks that are 2D dissimilar to known compounds. When comparing pairs of compounds, 3D similarity of the pairs depends on conformational sampling, the alignment method, the chosen descriptors, and the similarity coeff...

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Bibliographic Details
Main Authors: Sang-Hyeok Lee, Sangjin Ahn, Mi-hyun Kim
Format: Article
Language:English
Published: MDPI AG 2020-06-01
Series:International Journal of Molecular Sciences
Subjects:
Kullback–Leibler (K–L) divergence
chemocentric similarity
Jaccard–Tanimoto coefficient
Gaussian mixture model (GMM)
expectation-maximization (EM) algorithm
maximum likelihood (ML) estimation
Online Access:https://www.mdpi.com/1422-0067/21/12/4208

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https://www.mdpi.com/1422-0067/21/12/4208

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