DaiCee: A database for anti-cancer compounds with targets and side effect profiles

Area of Science:

• Computational chemistry
• Pharmacology
• Drug discovery

Background:

• Assessing anticancer compound toxicity is vital before clinical trials.
• Understanding physiochemical properties, targets, and side effects is critical for public health and risk reduction.
• Experimental determination of drug properties, receptor interactions, and side effects is time-consuming and expensive.

Purpose of the Study:

• To introduce the manually compiled DaiCee database for anticancer drug information.
• To provide a centralized resource for 2100 synthetic and herbal anticancer compounds.
• To facilitate the identification of effective anticancer drugs and their toxicological profiles.

Main Methods:

• Manual compilation of a comprehensive anticancer drug database (DaiCee).
• Inclusion of data on physiochemical properties, targets, and side effects for 2100 compounds.
• Development of search functionalities for SMILES notation, Lipinski's, ADME/T properties, targets, and side effects.

Main Results:

• The DaiCee database contains 2100 anticancer compounds with detailed property information.
• The database enables searching for specific drug properties, including SMILES, Lipinski's, ADME/T, targets, and side effects.
• Facilitates identification of drug-likeness for in-vitro and in-vivo studies and comparative drug screening.

Conclusions:

• The DaiCee database serves as a valuable tool for anticancer drug discovery and development.
• It aids in identifying promising drug candidates, assessing toxicity, and optimizing experimental strategies.
• Regular updates will ensure the database remains a current resource for researchers.