ArticleInternational journal of molecular sciences2014
Application of computational methods for the design of BACE-1 inhibitors: validation of in silico modelling.
Article in International journal of molecular sciences, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 citing papers in PubMed.
- The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGluJournal of computer-aided molecular design · 2019Article
- Hybrid approach to sieve out natural compounds against dual targets in Alzheimer's Disease.Scientific reports · 2019Article
- Design, Synthesis, and Biological Evaluation of 2-(Benzylamino-2-Hydroxyalkyl)Isoindoline-1,3-Diones Derivatives as Potential Disease-Modifying Multifunctional Anti-Alzheimer Agents.Molecules (Basel, Switzerland) · 2018Article
- Changing Paradigm from one Target one Ligand Towards Multi-target Directed Ligand Design for Key Drug Targets of Alzheimer Disease: An Important Role of In Silico Methods in Multi-target Directed Ligands Design.Current neuropharmacology · 2018Article
- In silico repurposing of antipsychotic drugs for Alzheimer's disease.BMC neuroscience · 2017Article
- Molecular docking of fisetin with AD associated AChE, ABAD and BACE1 proteins.Bioinformation · 2014Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
β-Secretase (BACE-1) constitutes an important target for search of anti-Alzheimer's drugs. The first inhibitors of this enzyme were peptidic compounds with high molecular weight and low bioavailability. Therefore, the search for new efficient non-peptidic inhibitors has been undertaken by many scientific groups. We started our work from the development of in silico methodology for the design of novel BACE-1 ligands. It was validated on the basis of crystal structures of complexes with inhibitors, redocking, cross-docking and training/test sets of reference ligands. The presented procedure of assessment of the novel compounds as β-secretase inhibitors could be widely used in the design process.
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Registered trials
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