Welcome to In & Out Science

Understanding of organic molecules, their properties and their interactions will take your synthetic or medicinal chemistry projects to the next level.

Extensive Chemistry Knowledge at Your Fingertips

Outsourcing chemistry is very expensive, be aware of what exactly a project needs before embarking in expensive collaborations.
In & Out Science helps you to understand chemistry. Check how we can assist you.

AI and Synthetic Organic Chemistry

Computer Aided Synthesis Design

Data Mining for Organic and Medicinal Chemistry

A complete Route Scouting for
1000 EUR using modern AI methods

More than 25 years experience in developing new synthetic routes. I&OS Route Scouting includes full retrosynthetic analysis, a detailed scheme with all synthetic alternatives (known and novel) and a list of literature references for the new suggested synthesis.

Disconnection Approach

Target molecules are analysed using traditional disconnection rules.

Example

Route Scoute Scheme

Scheme with all known and novel synthetic routes. A general overview.

Example

Literature References

Literature references list for the suggested new synthetic approaches.

Example

Scientific Insights

Some of I&OS research interests and views about science.

16 April 2023

In recent years, AI algorithms gained popularity in scientific fields, including chemistry. One application is predicting chemical reactions. A challenge is limited data with low yields. This article proposes an innovative solution: generating artificial reactions with predicted low yields (prophetic bad reactions).

by I&OS

06 May 2023

Can the new (artificial intelligence-based) retrosynthetic analysis tools find new synthetic routes for complex organic molecules?. In this study, up to 5 different computer aided synthesis design systems (CASD) have been tested to find new synthetic paths for the natural product Longifolene. A sesquiterpene first synthesized by Corey et al in 1961.

by I&OS

29 June 2023

Introducing 'Transform Descriptors' (TDs), a user-friendly tool for chemical reaction analysis. These descriptors simplify reactions data mining, enabling classification, clustering, and improved route design. TDs enhance understanding and decision-making in synthetic chemistry.

by I&OS