Molecular similarity considerations in the licensing of orphan drugs.
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DOI: 10.1016/j.drudis.2016.11.024
Abstract: The large costs associated with modern drug discovery mean that governments and regulatory bodies need to provide economic incentives to promote the development of orphan drugs (i.e., medicinal products that are designed to treat rare… read more here.
Keywords: licensing orphan; similarity; similarity considerations; orphan drugs ... See more keywords
Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors.
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DOI: 10.1021/acs.jctc.2c00718
Abstract: In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on… read more here.
Keywords: theory; similarity descriptors; machine learning; molecular similarity ... See more keywords
Feature Reduction for Molecular Similarity Searching Based on Autoencoder Deep Learning
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DOI: 10.3390/biom12040508
Abstract: The concept of molecular similarity has been commonly used in rational drug design, where structurally similar molecules are examined in molecular databases to retrieve functionally similar molecules. The most used conventional similarity methods used two-dimensional… read more here.
Keywords: autoencoder; similarity; similarity searching; proposed approach ... See more keywords
Molecular Similarity Perception Based on Machine-Learning Models
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DOI: 10.3390/ijms23116114
Abstract: Molecular similarity is an impressively broad topic with many implications in several areas of chemistry. Its roots lie in the paradigm that ‘similar molecules have similar properties’. For this reason, methods for determining molecular similarity… read more here.
Keywords: similarity; machine learning; learning models; molecular similarity ... See more keywords
Machine Learning Reveals Molecular Similarity and Fingerprints in Structural Aberrations of Somatic Cancer
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DOI: 10.3390/sym15051023
Abstract: Structural aberrations (SA) have been shown to play an essential role in the occurrence and development of cancer. SAs are typically characterized by copy number alteration (CNA) dose and distortion length. Although sequencing techniques and… read more here.
Keywords: learning reveals; machine learning; reveals molecular; molecular similarity ... See more keywords
Applications of graph theory in molecular similarity measurements
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DOI: 10.5958/0974-360x.2018.00256.1
Abstract: In the present review, the application of finger-print based molecular similarity applications and their role in drug design is discussed briefly. Finger-print based molecular similarity methods are gaining importance in the modern drug discovery owing… read more here.
Keywords: similarity; applications graph; similarity measurements; molecular similarity ... See more keywords