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Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Chematica is a software that uses algorithms and a collective database to predict synthesis pathways for molecules. The software development, led by Bartosz A. Grzybowski, was publicized in August 2012. In 2017, the software and database were wholly purchased by Merck KGaA | MRK.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
The software program Dendral is considered the first expert system because it automated the decision-making process and problem-solving behavior of organic chemists. [1] The project consisted of research on two main programs Heuristic Dendral and Meta-Dendral, [4] and several sub-programs.
organic chemicals reaction pathway calculation; Beilstein CAS SMILES proprietary 7,000,000 ChEMBL: Chemicals from European Molecular Biology Laboratory EMBL: molecules with drug-like properties "ChEMBL". 1,961,000 cheML.io: Departments of Computer Science and Chemistry at Nazarbayev University de novo molecules generated by ML models
Reaxys is a web-based tool for the retrieval of information about chemical compounds and data from published literature, including journals and patents. The information includes chemical compounds, chemical reactions, chemical properties, related bibliographic data, substance data with synthesis planning information, as well as experimental procedures from selected journals and patents.
Symyx provided software solutions for scientific research, including Enterprise Laboratory Notebooks and products for combinatorial chemistry. The software part of the business became part of Accelrys, Inc. in 2010 and then in 2014 this company merged with Dassault Systèmes. Symyx also offered laboratory robotics systems for performing ...
An electronic lab notebook (also known as electronic laboratory notebook, or ELN) is a computer program designed to replace paper laboratory notebooks. Lab notebooks in general are used by scientists , engineers , and technicians to document research , experiments , and procedures performed in a laboratory.
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