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Chemoinformatics & pharmaInformatics

How to bring down cost of drug discovery is one of the major challenges to develop affordable drugs. Most of exiting drug discovery software are commercial, most of researchers can not afford these software. In order to provide alternate to commercial software, our group have developed number of open source software in the filed of chemoinformatics and pharmacoinformatics.

Web Servers in the field of Chemoinformatics & Pharmacoinformatics (Raghava's Group)

  1. abmpred:Prediction of AntiBacterial Compounds against MurA Enzyme.
  2. absource:All possible informations regarding the antibodies.
  3. Ab-Affi: Computer program for calculating affinity of a monoclonal antibody using non-competitive ELISA.
  4. AHTpin: Designing and virtual screening of antihypertensive peptides.
  5. AntiAngiopred: A Server for Prediction of Anti-Angiogenic Peptides.
  6. AntiBP: Mapping of antibacterial peptides in a protein sequence.
  7. AntiBP2: Mapping of antibacterial peptides in a protein sequence.
  8. AntiCP: Prediction and design of anticancer peptides.
  9. AntiFP: A Prediction server for Antifungal Peptide.
  10. AntiTbPdb: A database of anti-tubercular peptides.
  11. BIAdb: A Database for Benzylisoquinoline Alkaloids.
  12. BioTherapi: Bioinformatics for Therapeutic Peptides and Proteins.
  13. CancerDP: Prioritization of anticancer drugs against a cancer using genomic features of cancer cells.
  14. CancerDR: Cancer drug resistance database.
  15. CanceRES: Cancer Informatics Portal.
  16. CancerIN:A web server for predicting anticancer activity of molecules.
  17. CancerPPD:  Database of anticancer peptides and proteins.
  18. CancerPred: Prediction of the cancerlectins.
  19. CellPPD: Computer-aided Designing of efficient cell penetrating peptides.
  20. ChAlPred:Webserver for predicting chemical allergens
  21. CRDD: Computational resources for drug discovery.
  22. DADpred: Prediction of drugs against aspartate semialdehyde dehydrogenase of DAP pathway.
  23. DiPCell: Designing of inhibitors against pancreatic cancer cell lines.
  24. DrugMint: A web server for identification of drug like molecules.
  25. EGFRindb: A database of EGF(Epidermal Growth Factor) receptors  (anticaner database).
  26. EGFRpred: A web service for the predicting and designing of inhibitors against EGFR (anticancer drugs).
  27. GDoQ: Prediction of GLMU inhibitors (anti-tubeculosis inhibitors) using QSAR and docking apprach.
  28. HemolytiK: A repository of experimentally validated hemolytic and non-hemolytic peptides.
  29. HemoPI: Prediction and virtual screening of hemolytic peptides.
  30. HIVfin: Prediction of Fusion Inhibitors against HIV (drugs against HIV)
  31. KiDoQ: Prediction of inhibition against dihydrodipicolinate synthase of M. Tuberculosis.
  32. MDPS: A web server designed for in silico drug discovery towards M. tuberculosis.
  33. MDRIpred: Predicting inhibitor against drug tolrent M.Tuberculosis.
  34. MetaPred: Prediction of Cytochrome P450 Isoform responsible for metabolizing a drug molecule.
  35. NPACT: A curated database of plant derived natural compounds that exhibit anti-cancerous activity.
  36. ntEGFR: QSAR-Based Models for designing inhibitors against Wild and Mutant EGFR (anti-cancer drug).
  37. THPdb: A database of FDA approved therapeutic peptides and proteins.
  38. ToxinPred: An in silico method, which is developed to predict and design toxic/non-toxic peptides.
  39. ToxiPred: A server for prediction of aqueous toxicity of small chemical molecules in T. pyriformis.
  40. TumorHPD: A webserver for predicting and designing of tumor homing peptides.

External Links to web servers developed/maintained by other groups

This section provides URL/links to important websites developed and maintained by other researchers. It exclude servers by Raghava's group, which is given in above section. 

  1. APPLE: Importance of functional groups in predicting the activity of small molecule inhibitors for Bcl-2 and Bcl-xL.
  2. AVCpred: An integrated web server for prediction and design of antiviral compounds.
  3. CAPi: Computational Model for Apicoplast Inhibitors Prediction Against Plasmodium Parasite.
  4. CDKIpred: Machine learning methods for prediction of CDK:inhibitors.
  5. HIPdb: a database of experimentally validated HIV inhibiting peptides.
  6. matK-QR classifier: A patterns based approach for plant species identification.
  7. MeTA studio: a cross platform programmable IDE for computational chemist.
  8. MMpI: A WideRange of Available Compounds of Matrix Metalloproteinase Inhibitors.
  9. modPDZpep: A web resource for structure based analysis of human PDZ-mediated interaction networks.
  10. NALDB: Nucleic acid ligand database for small molecules targeting nucleic acid.
  11. SBSPKS: structure based sequence analysis of polyketide synthases.
  12. SEARCHGTr: a program for analysis of glycosyltransferases involved in glycosylation of secondary metabolites.
  13. SPIDBAR: Identification of species based on DNA barcode using k-mer feature vector and Random forest classifier.
  14. TaxKB: A knowledge base for new taxane-related drug discovery.