SwissBioisostere 2021: updated structural, bioactivity and physicochemical data delivered by a reshaped web interface

Area of Science:

• Medicinal Chemistry
• Computational Chemistry

Background:

• Bioisosteric replacement is a key strategy in drug discovery for identifying novel bioactive compounds and optimizing lead molecules.
• Selecting appropriate bioisosteric replacements traditionally relies heavily on specialist expertise.
• Advancements in data resources offer significant support for this process.

Purpose of the Study:

• To detail the update of the SwissBioisostere database.
• To highlight the database's extensive collection of molecular replacements and associated data.
• To provide accessible tools for analyzing and visualizing bioisosteric information.

Main Methods:

• The study involves updating and expanding the SwissBioisostere database.
• Data on bioactivity, physicochemical properties, and chemical/biological contexts are extracted from literature and other resources.
• The database incorporates over 25 million unique molecular replacements.

Main Results:

• The SwissBioisostere database now contains over 25 million unique molecular replacements.
• Comprehensive data including bioactivity, physicochemical properties, and contextual information is integrated.
• Analysis and visualization tools are provided alongside the database content.

Conclusions:

• The updated SwissBioisostere database serves as a valuable resource for drug discovery.
• It facilitates the selection of optimal bioisosteric replacements through extensive data and analytical tools.
• The freely accessible database (www.swissbioisostere.ch) empowers medicinal chemists and researchers.