Analogy in computer-assisted design.
Explore the source record for details and available documents.
Drug Design↗
Biomedical subjects
W T Wipke
Publications and source records attributed to W T Wipke.
Automatic knowledge base building for the organic synthesis design program (SECS).
Explore the source record for details and available documents.
Drug Design↗
Artificial intelligence in organic synthesis. SST: starting material selection strategies. An application of superstructure search.
A program for the interactive selection of potential starting materials given a desired target molecule is described. The program uses hierarchical search to rapidly select candidates from a large starting material library and contains a function to evaluate the appropriateness of the functionality of the starting material. The user can specify restrictions on features such as the number of atoms in the starting material, price limitations, chirality, and whether to use superstructure or substructure searching. Several examples of the results of the program are presented.
Chemistry, Organic↗
Rapid subgraph search using parallelism.
A new parallel processing algorithm is reported for subgraph matching. Parallelism is achieved for the first time within the process of node-by-node matching of two individual graphs. A SIMULA program is described for simulating this parallel subgraph search algorithm. Simulation results from a series of chemical substructure search problems show an average utilization of 84% on a 25-processor machine and up to a 24-fold speed enhancement over a single processor. Potential applications include starting material selections for synthesis as well as general substructure search problems.
Chemical Phenomena↗
Use of computerized methods to predict metabolic pathways and metabolites.
Explore the source record for details and available documents.
Biotransformation↗