ArticleNucleic acids research2016
ACFIS: a web server for fragment-based drug discovery.
Article in Nucleic acids research, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Cryo-EM structure of the yeast Saccharomyces cerevisiae SDH provides a template for eco-friendly fungicide discovery.Nature communications · 2025Article
- Review
- ACFIS 2.0: an improved web-server for fragment-based drug discovery via a dynamic screening strategy.Nucleic acids research · 2023Article
- In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLJournal of molecular modeling · 2023Article
- Discovery of Barakacin and Its Derivatives as Novel Antiviral and Fungicidal Agents.Molecules (Basel, Switzerland) · 2023Article
- In Silico Methodologies to Improve Antioxidants' Characterization from Marine Organisms.Antioxidants (Basel, Switzerland) · 2023Review
- The Carotenoid Diatoxanthin Modulates Inflammatory and Angiogenesis Pathways In Vitro in Prostate Cancer Cells.Antioxidants (Basel, Switzerland) · 2023Article
- On the human health benefits of microalgal phytohormones: An explorativeComputational and structural biotechnology journal · 2023Article
- A fragment-based drug discovery developed on ciclopirox for inhibition of Hepatitis B virus core protein: An in silico study.PloS one · 2023Article
- A Guide to In Silico Drug Design.Pharmaceutics · 2022Review
- The way to AI-controlled synthesis: how far do we need to go?Chemical science · 2022Review
- Distribution- and Metabolism-Based Drug Discovery: A Potassium-Competitive Acid Blocker as a Proof of Concept.Research (Washington, D.C.) · 2022Article
- Evaluation of anti-cancer and anti-covid-19 properties of cationic pentapeptide Glu-Gln-Arg-Pro-Arg, from rice bran protein and its d-isomer analogs through molecular docking simulations.Journal of molecular graphics & modelling · 2021Article
- AnSTAR protocols · 2021Article
- HISNAPI: a bioinformatic tool for dynamic hot spot analysis in nucleic acid-protein interface with a case study.Briefings in bioinformatics · 2021Article
- Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace.Briefings in bioinformatics · 2021Review
- In silico local QSAR modeling of bioconcentration factor of organophosphate pesticides.In silico pharmacology · 2021Article
- Combining fragment docking with graph theory to improve ligand docking for homology model structures.Journal of computer-aided molecular design · 2020Article
- Auto In Silico Ligand Directing Evolution to Facilitate the Rapid and Efficient Discovery of Drug Lead.iScience · 2020Article
- Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots).Biochimica et biophysica acta. General subjects · 2020Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In order to foster innovation and improve the effectiveness of drug discovery, there is a considerable interest in exploring unknown 'chemical space' to identify new bioactive compounds with novel and diverse scaffolds. Hence, fragment-based drug discovery (FBDD) was developed rapidly due to its advanced expansive search for 'chemical space', which can lead to a higher hit rate and ligand efficiency (LE). However, computational screening of fragments is always hampered by the promiscuous binding model. In this study, we developed a new web server Auto Core Fragment in silico Screening (ACFIS). It includes three computational modules, PARA_GEN, CORE_GEN and CAND_GEN. ACFIS can generate core fragment structure from the active molecule using fragment deconstruction analysis and perform in silico screening by growing fragments to the junction of core fragment structure. An integrated energy calculation rapidly identifies which fragments fit the binding site of a protein. We constructed a simple interface to enable users to view top-ranking molecules in 2D and the binding mode in 3D for further experimental exploration. This makes the ACFIS a highly valuable tool for drug discovery. The ACFIS web server is free and open to all users at http://chemyang.ccnu.edu.cn/ccb/server/ACFIS/.
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