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PubChem 2019 update: improved access to chemical data
TLDR
We provide an update on the three PubChem databases since the previous papers, as well as the release of new web interfaces. Expand
The Origins and Social Consequences of China's Hukou System
Throughout the 1950s China implemented a code of laws, regulations and programmes whose effect was formally to differentiate residential groups as a means to control population movement and mobilityExpand
Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge
TLDR
We have developed a new method, i.e., XLOGP3, for logP computation. Expand
PubChem as a public resource for drug discovery.
PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomesExpand
Comparative Assessment of Scoring Functions on a Diverse Test Set
TLDR
Scoring functions are widely applied to the evaluation of protein-ligand binding in molecular docking in structure-based drug design. Expand
PubChem BioAssay: 2017 update
TLDR
PubChem's BioAssay database (https://pubchem.ncbi.nlm.nih.gov) has served as a public repository for small-molecule and RNAi screening data. Expand
PubChem BioAssay: 2014 update
TLDR
In this work, we provide an update for the PubChem BioAssay resource, such as information content growth, new developments supporting data integration and search, and the recently deployed PubChem Upload to streamline chemical structure and bioassay submissions. Expand
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
TLDR
We reviewed the recent advances and applications in SBVS with a special focus on docking-based virtual screening. Expand
PubChem in 2021: new data content and improved web interfaces
Abstract PubChem (https://pubchem.ncbi.nlm.nih.gov) is a popular chemical information resource that serves the scientific community as well as the general public, with millions of unique users perExpand
Evaluation of the performance of four molecular docking programs on a diverse set of protein‐ligand complexes
TLDR
We have conducted an extensive evaluation of four popular commercial molecular docking programs, including Glide, GOLD, LigandFit, and Surflex. Expand
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