ArticleMolecular diversity2022
ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors.
Article in Molecular diversity, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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Who cites it
38 citing papers in PubMed.
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- Designing of a conserved subunit multiepitope vaccine candidate against Francisella tularensis Schu S4 using immunoinformatics.Scientific reports · 2026Article
- Integrative immunoinformatics and molecular modeling approaches for the rational design and in silico validation of a multi-epitope vaccine candidate against human herpesvirus 7.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- A conserved capsid-based multi-epitope vaccine targeting dengue virus serotypes (DENV1-4): an integrated computational and in vivo study.BMC immunology · 2026Article
- Immunoinformatic-based design of a multi-epitope subunit vaccine against Ruminococcus torques using subtractive proteomics and molecular dynamics simulations.Scientific reports · 2026Article
- Preparation and Immunogenicity Prediction ofVaccines · 2026Article
- TZ1391: a computationally designed circular mRNA multi-epitope vaccine candidate against Mycobacterium tuberculosis via TLR3 immunomodulation.BMC immunology · 2026Article
- The Evolution of Machine Learning in Medicinal Chemistry: A Comprehensive Bibliometric Analysis.Current neuropharmacology · 2026Review
- HMPV-TherResDB: Comprehensive human metapneumovirus (HMPV) database for sequence-structure annotations, vaccine resources, and therapeutics research.Virus research · 2026Article
- DeepEGFR a graph neural network for bioactivity classification of EGFR inhibitors.Scientific reports · 2025Article
- In-silico study: Hm86 protein of Hyalomma marginatum (Ixodida) as a candidate to provide anti-tick vaccine.Scientific reports · 2025Article
- Preparation of a Brucella multiepitope fusion protein based on bioinformatics and its application in serological diagnosis of human brucellosis.Scientific reports · 2025Article
- Discovery, Biological Evaluation and Binding Mode Investigation of Novel Butyrylcholinesterase Inhibitors Through Hybrid Virtual Screening.Molecules (Basel, Switzerland) · 2025Article
- Multi-epitope-based vaccine models prioritization against Astrovirus MLB1 using immunoinformatics and reverse vaccinology approaches.Journal, genetic engineering & biotechnology · 2025Article
- Development of a multi-neoepitope vaccine targeting non-small cell lung cancer through reverse vaccinology and bioinformatics approaches.Frontiers in immunology · 2025Article
- Development of a broad-spectrum epitope-based vaccine against Streptococcus pneumoniae.PloS one · 2025Article
- Harnessing computational immunology to design targeted subunit vaccines for infectious bursal disease in poultry.Frontiers in bioinformatics · 2025Article
- Sialic Acid-Binding Protein-1 (SABP1) ofJournal of parasitology research · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Alzheimer's disease (AD) is one of the most common forms of dementia and is associated with a decline in cognitive function and language ability. The deficiency of the cholinergic neurotransmitter known as acetylcholine (ACh) is associated with AD. Acetylcholinesterase (AChE) hydrolyses ACh and inhibits the cholinergic transmission. Furthermore, both AChE and butyrylcholinesterase (BChE) plays important roles in early and late stages of AD. Therefore, the inhibition of either or both cholinesterase enzymes represent a promising therapeutic route for treating AD. In this study, a large-scale classification structure-activity relationship model was developed to predict cholinesterase inhibitory activities as well as revealing important substructures governing their activities. Herein, a non-redundant dataset constituting 985 and 1056 compounds for AChE and BChE, respectively, was obtained from the ChEMBL database. These inhibitors were described by 12 sets of molecular fingerprints and predictive models were developed using the random forest algorithm. Evaluation of the model performance by means of Matthews correlation coefficient and consideration of the model's interpretability indicated that the SubstructureCount fingerprint was the most robust with five-fold cross-validated MCC of [0.76, 0.82] for AChE and BChE, respectively, and test MCC of [0.73, 0.97]. Feature interpretation revealed that the aromatic ring system, heterocyclic nitrogen containing compounds and amines are important for cholinesterase inhibition. Finally, the model was deployed as a publicly available webserver called the ABCpred at http://codes.bio/abcpred/ .
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.