ZINC - A Free Database of Commercially Available Compounds for Virtual Screening

By John J. Irwin, Brian K. Shoichet. 2005

3,769 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Pharmacology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Brian K. Shoichet
2. Jean-Louis Reymond
3. Ruud Van Deursen
4. Vincent Zoete
5. Lorenz C. Blum
6. John J. Irwin
7. Olivier Michielin
8. David Ryan Koes

In Molecular Biology

1. Brian K. Shoichet
2. Jean-Louis Reymond
3. Vincent Zoete
4. Olivier Michielin
5. David Ryan Koes
6. Lorenz C. Blum
7. Ruud Van Deursen
8. John J. Irwin

In Pharmacology

1. Kyle Swanson
2. Vincent Zoete
3. Olivier Michielin
4. Qi Liu
5. Maximilian Nickel
6. Douwe Kiela
7. Jean-Louis Reymond
8. Sereina Riniker

In Computational Chemistry & Drug Discovery

1. David Ryan Koes
2. Brian K. Shoichet
3. Jean-Louis Reymond
4. Ruud Van Deursen
5. Lorenz C. Blum
6. Kyle Swanson
7. Antonio Lavecchia
8. C. D. Giovanni

Citations in the corpus

• AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery (2015, methodology): “Second, each active was paired with a set of 30 PMD selected from the ZINC database [27] similarly to Mysinger et al. [20].”
• BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities (2006, background): “The decoy compounds can be supplied by the user, or BindingDB can supply a random set of drug-like compounds drawn from the Zinc compound database (19).”
• Virtual ligand screening: strategies, perspectives and limitations (2006, background): “Limiting the search sample to purchasable compounds in VS is a pragmatic approach because screening hypotheses can be tested rapidly [67,77].”
• Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis (2009, methodology): “) was used to calculate the 2D small molecule similarity between these InhA inhibitors and both entacapone and tolcapone. In order to create background distributions for comparison, all drug-like molecules were downloaded from the ZINC database”
• Structure-based drug design with equivariant diffusion models (2022, neutral): “Generally, these approaches are expensive and time-consuming, but they also restrict the exploration of the chemical space to previously studied molecules, with a further emphasis usually placed on commercial availability [4].”