Computer-assisted organic synthesis software is a type of

application software Application software is any computer program that is intended for end-user use not operating, administering or programming the computer. An application (app, application program, software application) is any program that can be categorized as ...

used in

organic chemistry Organic chemistry is a subdiscipline within chemistry involving the science, scientific study of the structure, properties, and reactions of organic compounds and organic matter, organic materials, i.e., matter in its various forms that contain ...

in tandem with

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...

to help facilitate the tasks of designing, predicting, and producing

chemical reactions A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. When chemical reactions occur, the atoms are rearranged and the reaction is accompanied by an energy change as new products ...

. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired

molecule A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemi ...

. CAOS algorithms typically use two

database In computing, a database is an organized collection of data or a type of data store based on the use of a database management system (DBMS), the software that interacts with end users, applications, and the database itself to capture and a ...

s: a first one of known chemical reactions and a second one of known starting materials (i.e., typically molecules available commercially). Desirable synthetic plans cost less, have high yield, and avoid using hazardous reactions and intermediates. Typically cast as a planning problem, significant progress has been made in CAOS.

CAOS programs

M1 RetroScore powered by CAS
– demo available, based on ML models trained on CAS SciFinder dat

* Syntheseus �

* ChemAIRS – demo available, developed b
Chemical.AI
as a commercial suite of software. In addition to retrosynthesis, the tool has some unique functions such as SA (synthetic accessibility) score and process chemistry. * Spaya �
Retrosynthesis planning tool freely accessible provided by Iktos

IBM RXN
– A freely accessible, cloud-based service developed by

IBM International Business Machines Corporation (using the trademark IBM), nicknamed Big Blue, is an American Multinational corporation, multinational technology company headquartered in Armonk, New York, and present in over 175 countries. It is ...

that uses AI models to predict chemical reactions and generate retrosynthesis pathways. The tool suite also provides additional capabilities, such as robotic integration and model finetuning, for paid subscribers

* AiZynthFinder �
A freely accessible open source retrosynthetic planning tool
developed as a collaboration between AstraZeneca and the University of Bern. AiZynthFinder predicts synthetic routes to a given target compound, and can be retrained on a users own dataset whether from public or proprietary sources. * Manifold �
Compound searching and retrosynthesis planning tool freely accessible to academic users, developed by PostEra
* WODCA – no trial version;

proprietary software Proprietary software is computer software, software that grants its creator, publisher, or other rightsholder or rightsholder partner a legal monopoly by modern copyright and intellectual property law to exclude the recipient from freely sharing t ...

* Organic Synthesis Exploration Tool (OSET) –

open-source software Open-source software (OSS) is Software, computer software that is released under a Open-source license, license in which the copyright holder grants users the rights to use, study, change, and Software distribution, distribute the software an ...

, abandoned * CHIRON – no trial version;

* SynGen – demo version;

; a unique program for automatic organic synthesis generation; focuses on generating the shortest, lowest cost synthetic routes for a given target organic compound, and is thus a useful tool for synthesis planning *

LHASA Lhasa, officially the Chengguan District of Lhasa City, is the inner urban district of Lhasa (city), Lhasa City, Tibet Autonomous Region, Southwestern China. Lhasa is the second most populous urban area on the Tibetan Plateau after Xining ...

– demo available but not linked (?);

* SYLVIA – demo version;

; rapidly evaluates the ease of synthesis of organic compounds; can prioritize thousands of structures (e.g., generated by de novo design experiments or retrieved from large virtual compound libraries) according to their synthetic complexity * ChemPlanner (formerly ARChem – Route Designer) - is an

expert system In artificial intelligence (AI), an expert system is a computer system emulating the decision-making ability of a human expert. Expert systems are designed to solve complex problems by reasoning through bodies of knowledge, represented mainly as ...

to help chemists design viable synthetic routes for their target molecules; the

knowledge base In computer science, a knowledge base (KB) is a set of sentences, each sentence given in a knowledge representation language, with interfaces to tell new sentences and to ask questions about what is known, where either of these interfaces migh ...

of reaction rules is algorithmically derived from reaction databases, and commercially available starting materials are used as termination points for the retrosynthetic search * ICSYNTH – demo available;

; A computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule, and a multistep interactive synthesis tree; at its core is an algorithmic chemical knowledge base of transform libraries that are automatically generated from reaction databases. * Chematica (Now known as Synthia) * ASKCOS – Open-source suite of synthesis planning and computational chemistry tools.

References

{{DEFAULTSORT:Computer-assisted organic synthesis software Organic chemistry Computational chemistry software Molecular modelling software Physics software Lists of software

CAOS programs

See also

References