AIMC Topic: Structure-Activity Relationship
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Hallucinating hallucinogens.
Science (New York, N.Y.)
Nov 9, 2023
Fighting the designer drug epidemic with generative AI.
One-pot multicomponent synthesis of novel pyridine derivatives for antidiabetic and antiproliferative activities.
Future medicinal chemistry
Jul 28, 2023
Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Novel pyridines were designed and synth...
Classification of FLT3 inhibitors and SAR analysis by machine learning methods.
Molecular diversity
May 5, 2023
FMS-like tyrosine kinase 3 (FLT3) is a type III receptor tyrosine kinase, which is an important target for anti-cancer therapy. In this work, we conducted a structure-activity relationship (SAR) study on 3867 FLT3 inhibitors we collected. MACCS finge...
Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks.
Archiv der Pharmazie
Apr 17, 2023
Artificial intelligence (AI), or deep learning (DL), approaches have already found their way into our everyday lives. Furthermore, these methods are a central part of research in the life and natural sciences and have been applied in the form of mach...
Prediction and Structure-Activity Relationship Analysis on Ready Biodegradability of Chemical Using Machine Learning Method.
Chemical research in toxicology
Apr 5, 2023
Persistent contaminants from different industries have already caused significant risks to the environment and public health. In this study, a data set containing 1306 not readily biodegradable (NRB) and 622 readily biodegradable (RB) chemicals was c...
Rational design of stapled antimicrobial peptides.
Amino acids
Feb 12, 2023
The global increase in antimicrobial drug resistance has dramatically reduced the effectiveness of traditional antibiotics. Structurally diverse antibiotics are urgently needed to combat multiple-resistant bacterial infections. As part of innate immu...
Research progress on the structure and biological diversities of 2-phenylindole derivatives in recent 20 years.
Bioorganic chemistry
Jan 4, 2023
The privileged structure binds to multiple receptors with high affinity, which is helpful to the development of new bioactive compounds. Indole is classified as a privileged structure, which may be one of the most important structural categories in d...
In silico investigation on structure-function relationship of members belonging to the human SLC52 transporter family.
Proteins
Dec 23, 2022
Riboflavin is an essential water-soluble vitamin that needs to be provided through the diet because of the conversion into flavin adenine dinucleotide (FAD) and flavin mononucleotide (FMN), important cofactors in hundreds of flavoenzymes. The adsorpt...
Exposing the Limitations of Molecular Machine Learning with Activity Cliffs.
Journal of chemical information and modeling
Dec 1, 2022
Machine learning has become a crucial tool in drug discovery and chemistry at large, , to predict molecular properties, such as bioactivity, with high accuracy. However, activity cliffs─pairs of molecules that are highly similar in their structure bu...
Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods.
Molecular diversity
Jun 23, 2022
Histone deacetylase (HDAC) 1, a member of the histone deacetylases family, plays a pivotal role in various tumors. In this study, we collected 7313 human HDAC1 inhibitors with bioactivities to form a dataset. Then, the dataset was divided into a trai...
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