ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
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Summary
This paper has prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors, and hopes that this database will bring virtual screening libraries to a wide community of structural biologists and medicinal chemists.
- Type
- article
- Published
- 2005-01-01
- Cited by
- 3,800
- References
- 32
- Access
- Open access
- OpenAlex
- https://openalex.org/W2176516200
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:10801901
Keywords
Virtual screening, Computer science, Upload, DOCK, Database
References
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- Protein flexibility in ligand docking and virtual screening to protein kinases.
- Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
- Drug-like properties and the causes of poor solubility and poor permeability.
- Flexible ligand docking using conformational ensembles
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- Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA
- Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
- Insights into nucleotide recognition by cell division protein FtsZ from a mant-GTP competition assay and molecular dynamics.
- Discovery and preliminary SARs of keto-indoles as novel indoleamine 2,3-dioxygenase (IDO) inhibitors.
- Novel Inhibitors of Trihydroxynaphthalene Reductase with Antifungal Activity Identified by Ligand-Based and Structure-Based Virtual Screening
- Exploration of the topology of chemical spaces with network measures.
- Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds
- In-silico characterization of ECE-1 inhibitors
- CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints
- Quantitative structure-retention relationships models for prediction of high performance liquid chromatography retention time of small molecules: endogenous metabolites and banned compounds.
- In silico Design, Synthesis, and Screening of Novel Deoxyhypusine Synthase Inhibitors Targeting HIV‐1 Replication
- Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods - A Case Study of Serotonin Receptors 5-HT6 and 5-HT7
- p38α MAPK and Type I Inhibitors: Binding Site Analysis and Use of Target Ensembles in Virtual Screening
- Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives.
- Identification of Novel Protein Kinase Receptor Type 2 Inhibitors Using Pharmacophore and Structure-Based Virtual Screening
- Redundancy in two major compound databases.
- Identification of FDA-approved drugs as novel allosteric inhibitors of human executioner caspases
- Role of Overexpressed Transcription Factor FOXO1 in Fatal Cardiovascular Septal Defects in Patau Syndrome: Molecular and Therapeutic Strategies
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