Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction
Y Zhang, S Li, K Meng, S Sun - Journal of chemical information …, 2024 - ACS Publications
Develo** new drugs is too expensive and time-consuming. Accurately predicting the
interaction between drugs and targets will likely change how the drug is discovered …
interaction between drugs and targets will likely change how the drug is discovered …
[HTML][HTML] A review on compound-protein interaction prediction methods: data, format, representation and model
There has recently been a rapid progress in computational methods for determining protein
targets of small molecule drugs, which will be termed as compound protein interaction (CPI) …
targets of small molecule drugs, which will be termed as compound protein interaction (CPI) …
Comparing structural fingerprints using a literature-based similarity benchmark
NM O'Boyle, RA Sayle - Journal of cheminformatics, 2016 - Springer
Background The concept of molecular similarity is one of the central ideas in
cheminformatics, despite the fact that it is ill-defined and rather difficult to assess objectively …
cheminformatics, despite the fact that it is ill-defined and rather difficult to assess objectively …
“pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous …
FO Sanches-Neto, JR Dias-Silva… - Environmental …, 2021 - ACS Publications
We developed a web application structured in a machine learning and molecular fingerprint
algorithm for the automatic calculation of the reaction rate constant of the oxidative …
algorithm for the automatic calculation of the reaction rate constant of the oxidative …
Drug—drug interaction through molecular structure similarity analysis
Abstract Background Drug–drug interactions (DDIs) are responsible for many serious
adverse events; their detection is crucial for patient safety but is very challenging. Currently …
adverse events; their detection is crucial for patient safety but is very challenging. Currently …
iDrug-Target: predicting the interactions between drug compounds and target proteins in cellular networking via benchmark dataset optimization approach
Information about the interactions of drug compounds with proteins in cellular networking is
very important for drug development. Unfortunately, all the existing predictors for identifying …
very important for drug development. Unfortunately, all the existing predictors for identifying …
Metabolite identification and molecular fingerprint prediction through machine learning
M Heinonen, H Shen, N Zamboni, J Rousu - Bioinformatics, 2012 - academic.oup.com
Motivation: Metabolite identification from tandem mass spectra is an important problem in
metabolomics, underpinning subsequent metabolic modelling and network analysis. Yet …
metabolomics, underpinning subsequent metabolic modelling and network analysis. Yet …
Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H1 Receptor
C De Graaf, AJ Kooistra, HF Vischer… - Journal of medicinal …, 2011 - ACS Publications
The recent crystal structure determinations of druggable class AG protein-coupled receptors
(GPCRs) have opened up excellent opportunities in structure-based ligand discovery for this …
(GPCRs) have opened up excellent opportunities in structure-based ligand discovery for this …
[HTML][HTML] A brief review of protein–ligand interaction prediction
The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of
drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in …
drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in …
Similarity searching using 2D structural fingerprints
P Willett - Chemoinformatics and computational chemical biology, 2011 - Springer
This chapter reviews the use of molecular fingerprints for chemical similarity searching. The
fingerprints encode the presence of 2D substructural fragments in a molecule, and the …
fingerprints encode the presence of 2D substructural fragments in a molecule, and the …