Chemoinformatics is the application of informatics method to solve chemical problems.
The primary application of chemoinformatics is in the storage of information relating to compounds. Chemoinformatics combines chemistry and computer science, for example, in the area of chemical graph theory and mining the chemical space. It is expected that the chemical space contains at least 10
60 molecules, so chemoinformatics becomes helpful in finding intended molecules.
Links to available databases and web-sources are given below:
Servers integrated at CRDD
| Servers | Description |
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DADPRED | Predictions of inhibitor actvity values against aspartate semialdehyde dehydrogenase enzyme of bacterial DAP pathway |
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DMKPred | SVM based webserver for the prediction of binding of chemical molecules with specific kinases. |
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KiDoQ | predict inhibitory activity value (Ki) of the inhibitors against potential bacterial drug target such as Dihydrodipicolinate synthase (DHDPS) of DAP pathway |
Web Servers/Databases/Mirror Sites Link:
Virtual Screening
| Name | Description |
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ZINC | database of commercially-available compounds for virtual screening |
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IB Screen | compound libraries |
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Maybridge | Maybridge Screening collection |
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MDL SCD | Identify and locate diverse, drug-like candidates for high-throughput screening |
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Bioscreening | Screening Library |
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TimTec | Provides synthetic organic compounds for screening in vials and microplates, building blocks and custom synthesis. |
Standalone Software for Screening
Chemical Reaction Database
| Name | Description |
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CASREACT | Access precise, dependable, and timely information on synthetic organic research, including organometallics, total syntheses of natural products, and biotransformation reactions. |
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ChemInform RX | enables the detailed reaction schemes of the ChemInform journal to be searched. This unique database is an excellent tool for planning new syntheses and optimizing synthetic processes. |
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Chemthes | Shows all interactions, reactions and processes in the database |
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Current Chemical Reactions | latest synthetic methods reported in the world's leading organic chemistry journals, providing access to over 400,000 reactions. For each reaction, CCR presents complete reaction diagrams, critical conditions, bibliographic data, and author abstracts. |
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Kinetics Database | compilation of kinetics data on gas-phase chemical reactions. |
Chemical Reaction Prediction
| Name | Description |
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CAMEO | predicts the outcome of organic reactions given starting materials, reagents and reaction conditions. |
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EROS | course of a chemical reaction and its products are predicted for given starting materials |
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LHASA | provide innovative solutions for Computer-Assisted Organic Synthesis planning |
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CMBI | collection of tools ranging from synthetic chemistry databases to molecular modelling programs and crystal structure databases |
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SYNCHEM | |
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SYNGEN | program for organic synthesis design |
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WODCA | Computer Assisted Organic Synthesis |
Web Interface on Libraries:
There are number of libraries (e.g. RCDK 0.3.0, RCDK 2.8.1) which provides tools for the serching of molecules from databases. Though these libraries are powerful but one need expertise in computer. Development of web interfaces over these libraries are going on in order to provide service to users who have little or no knowledge of computer.
Other Useful Links related to Chemoinformatics
