On the basis of the concept of the informational homologue, computer aided design systems for organic syntheses are introduced to organic chemists who are not so familiar with them. Some systems are exemplified and their philosophies and policies are explained from a viewpoint of an organic chemist rather than those of information chemists and computer scientists. After the introduction, a role of a computer in such an intellectual work is discussed and the concept of artificial intelligence is mentioned in a relation with the design systems. Relationship between chemistry and design is considered and the usefulness of such kinds of systems is discussed. A viewpoint that LHASA would be one of the inevitabilities of chemical history is introduced. “Irreversibility” of synthetic routes and the systems trying to avoid empirical ways are described. Lastly again, the role of a computer is discussed and it is recommended for synthetic chemists to try designing of their own systems because of very good way to know where they are.
The programmed flow preparation (PFP) system for application of a micro-computer to various aspects of the synthetic research has been developed. The PFP system for oligodeoxyribonucleotide and peptide synthesis consists of the programs and the data base for the synthesis design and the preparation equipments. The preparation apparatus consists of a reactor, an extractor, an evaporator and a liquid chromatograph. In this apparatus, most of the operations in preparation processes are carried out by flow manipulations and can be automatically controlled with a micro-computer. As a key step for the further development of the PFP system to make it applicable to a wide scope of synthetic research, a micro-computer program for the design of the synthetic routes to complicated molecules has been compiled. This program, written in BASIC, generates the synthetic intermediates retrosynthetically. The application of this program to the synthetic route planning of an alkaloid is also described.
Since the discovery of the Quantitative Structure-Activity Relationships (QSAR) by Hansc : h and Fujita in 1963, various methods have been developed and enormous numbers of examples were reported, in order to show their validities. On the other hand conformational analyses and the receptor fit approach of drugs have been developed during the last decade based on the classical key- lock theory by Fischer and the recent development of computer technology. Another brilliant success in this field is the combination of QSAR, crystallography and molecular graphics by computer. The time might be coming when the rational research and development of drugs and agriculturals heavily depends on the effective usage of structure-activity relationships and other informations. However drug designers and information people should recognize their roles of prompters to catalyze the efficient research and development.
The structure search systems are reviewed from the following points of view. 1. The importance of substructure searching in effective use of chemical information. 2. Needs and methods of handling two-dimensional chemical structures by computer. 3. Brief history and recent trends in these fields, especially the developments of on-line search services. 4. Functions which must be satisfied by an in-house search system for handling in-house substances. 5. Functions of SPHINCS, developed by Fuji Photo Film, as an example of modern systems using computer graphics. * Structures can be built on a graphics display by non-chemists with use of templates and commands. * Generated connection tables are used for flexible and comprehensive searches. * Retrieved substances are displayed in two-dimensional forms familiar to chemists. 6. Problems to be solved for future developments.
Recent application of three dimensional computer graphics technics has widely expanded to molecular modeling. This article describes a brief history of computer graphics use in molecular modeling, function of hardware and software and its application to molecular modeling in Suntory computer aided drug-design system.
This paper mainly describes MACCS and REACCS developed by MDL (Molecular Design Ltd.), which are Data Management Systems for Chemical Research Lab. Data Management Systems for Chemical Research Lab. are the gate and base of computer assisted drug design, and MACCS and REACCS developed by MDL fully fit this application. In particular, MDL programs are easy to use, and chemists can use their proprietary information effectively. Furthermore, MDL software is expandable as an integrated system by adding various types of additional programs (Chem Lab-II, etc.). Also, it can be customized by adding user's programs.
Molecular Graphics is a tool of researchers in chem-biological science and technology. It consists of two parts. One is graphic data generation either by X-ray crystallography or by model building. Another part is display options such as skeleton, ball-stick, and space-fill models. Various techniques have been developed for 3-dimensional viewing. We can expect increasing role of molecular graphics in such research areas as structure elucidation, molecular modeling, intercalation simulation, synthesis designs. Such technique is already widely accepted among pharmaceutical research institutions.
The most important challenge in the fine chemicals field is to find a method to develop efficiently the compounds that have desired medical effects and biological activity. In order to solve this problem, the utilization of computers has been studied for about a decade. Sumitomo Chemical Co., Ltd. and Nippon Electric Co., Ltd. are now co-developing a new computer system for drug design. The article introduces the system which is called ACACS. The main features of ACACS system are as follows. 1) Computer-chemistry integrated system. 2) Storage and retrieve of chemical structures by means of a graphic terminal. 3) Numerous Japanese language functions. 4) Stereographic display by means of a three dimensional graphic terminal. 5) Capable of handling of wide range of compounds. 6) Powerful data base. 7) Extremely extensible and maintainable. ACACS is a TSS system which consists of the following four subsystems. 1) Information management subsystem on chemical structure and biological activity. 2) Molecular modeling subsystem. 3) Three dimensional display subsystem. 4) Analysis subsystem.
Sodium bromite (S. B., NaBrO2) is hitherto known only in the form of impure aqueous solution and used in desizing of fiber and slime control practically. Recently, hydrate and anhydrous forms of S. B. have been prepared as a pure solid reagent. In this article, stability, electrochemical properties and applications of S. B. in oxidation or bromination are described. S. B. oxidizes prim. alcohols to dimerized esters, α, ω-diols to lactones, sec. alcohols to ketones, and sulfides to sulfoxides in good yields and with high selectivities, and interestingly converts olefins into α-bromoketones. S. B. also useful as a solid active bromine for Hofman reaction of carboxylic amides to give amines.