UCSF

TCM Database @ Taiwan

Introduction

Traditional Chinese Medicine Database@Taiwan is currently the most comprehensive and largest non-commercial TCM database available for download. The paper is: CY Chen, TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening in Silico, PLOS One, 2011. We are grateful to the authors for creating and curating this database and thank them for allowing us to incorporate its structures in ZINC.

Contact Information

Website
http://tcm.cmu.edu.tw
Email
ycc929@MIT.EDU ; ycc@mail.cmu.edu.tw
Phone
no phone
Fax
no fax

ZINC Subset Overview

Last updated
2014-01-31
Source catalog size
57,423
Number filtered out
13,698
Upload to PubChem?
No
Purchasability
Collaborations Only

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Chemical Diversity and Clustering

We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:

  • 1) Each representative differs from all the others by at least the Tanitmoto cutoff and
  • 2) All the molecules in the subset are within the Tanimoto cutoff of at least one representative.
Thus the representatives can be said to "cover" the chemical space of the subset at a given Tanimoto level. N/A indicates that clustering is pending.

Tanimoto Cutoff Level 60% 70% 80% 90% 100%
Number of Representatives 955 2,182 4,714 10,107 36,043

Physical Property Distributions

We compute the physical properties of each molecule in the subset, and graph them below.   Download Calculated Physical Properties
 

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