STOPLIGHT: A Hit Scoring Calculator.

Area of Science:

• Medicinal Chemistry
• Drug Discovery
• Computational Chemistry

Background:

• Screening campaigns generate large numbers of potential drug compounds.
• Prioritizing hits and selecting compounds for optimization is a critical early step in drug discovery.
• Assessing compound properties efficiently is essential for successful drug development.

Purpose of the Study:

• To introduce STOPLIGHT, a web portal designed to aid medicinal chemists.
• To facilitate the prioritization of screening hits and selection of compounds for optimization.
• To provide a user-friendly tool for assessing small molecules using their SMILES strings.

Main Methods:

• STOPLIGHT analyzes small molecules represented by SMILES strings.
• The portal incorporates services to assess physiochemical, structural, assay liabilities, and pharmacokinetic properties.
• A case study is presented to illustrate the portal's utility.

Main Results:

• STOPLIGHT assesses 6 physiochemical and structural properties.
• It evaluates 6 assay liabilities and 11 pharmacokinetic properties.
• The portal enables rapid identification and elimination of compounds with unfavorable properties.

Conclusions:

• STOPLIGHT is a valuable tool for early drug discovery.
• It streamlines the hit selection process for medicinal chemists.
• The portal enhances efficiency by quickly recognizing and discarding unsuitable compounds.