CRDD (Computational Resources for Drug Discovery) is an important module of the in silico module of OSDD. The CRDD web portal provides computer resources related to drug discovery on a single platform. Visit the CRDD Wiki to learn more about drug discovery resources.
Gajendra P. S. Raghava
Professor and Director,
Institute of Information Technology (IIIT), Delhi
This platform is developed in collaboration with the Indraprastha Institute of Information Technology (IIIT) Delhi, building on the resources and research maintained by the CRDD initiative. All datasets, tools, and software referenced here remain openly available through their official GitHub and Zenodo repositories, ensuring full attribution and long-term accessibility for the research community. This effort is led by Professor Gajendra P. S. Raghava, whose work continues to drive open-source innovation in cheminformatics and pharmacoinformatics. We are proud to extend and showcase this work as part of our broader knowledge platform, in close coordination with the original team at IIIT Delhi.
More info →Databases Overview
Manually curated databases developed under the CRDD initiative
Database nameDescription
Databases developed8
HMRBaseManually curated database of hormones and their receptors, featuring hormone-receptor pair info, Pfam domain annotations, and online data submission. Integrated with DrugPedia.
BIAdbDatabase for Benzylisoquinoline Alkaloids covering therapeutic properties and drug candidates. Supports synthetic biology research. Integrated with DrugPedia.
Antigen DBContains 500+ antigens from 44 pathogenic species with sequence, structure, B/T-cell epitopes, MHC binding, and links to external databases.
PolysacDBComprehensive info on antigenic polysaccharides of microbial origin, including antibodies, epitopes, structural details, and cross-reactivity. Manually curated from PubMed.
TumorHoPeManually curated database of experimentally characterized tumor homing peptides that recognize tumor tissues and associated microenvironments.
ccPDBDataset database built on the Protein Data Bank (PDB), designed for researchers in protein function or structure annotation.
OSDDchemOpen chemical repository for synthesized, semi-synthesized, natural, and virtually designed molecules from the OSDD community.
CancerDRDatabase of 148 anticancer drugs and their effectiveness across ~1000 cancer cell lines, with target gene/protein and cell line information.
Resources Overview
Manually created resources under the CRDD initiative
Resources NameDescription
Resources created6
CRAGComputational resources for assembling genomes from short read sequencing (SRS). Covers genome assembler descriptions, SRS data, and community genome assembly services.
CRIPResources for predicting protein–macromolecular interactions, including protein–protein, protein–DNA, protein–ligand, and protein–RNA interactions.
BioTherapySingle platform for therapeutic peptide and protein research, covering drug use, peptide synthesis, and formulation and delivery challenges.
HIVbioInformational resource on Human Immunodeficiency Virus (HIV), covering the viral life cycle and infection mechanisms.
GDPbioGenome-based resources for disease susceptibility prediction and personalized medicine development, aimed at public health improvement.
AminoFASTFunctional annotation tools for amino acids based on PDB protein structures, aimed at identifying novel drug targets through deeper protein function understanding.
Web services Overview
List of few servers created under the CRDD initiative
Web services NameDescription
Resources created8
MetaPredWebserver for predicting cytochrome P450 isoforms responsible for metabolizing a drug molecule, using SVM models built on CDK descriptors.
ToxiPredServer for predicting aqueous toxicity of small chemical molecules in T. pyriformis.
KetoDrugWeb server for binding affinity prediction of ketoxazole derivatives and small molecules against Fatty Acid Amide Hydrolase (FAAH).
KiDoQWeb server for designing inhibitors against dihydrodipicolinate synthase (DHDPS), a drug target enzyme in the bacterial DAP/Lysine pathway.
GDoQOpen source platform for predicting M. tuberculosis GLMU protein inhibitors using molecular docking and QSAR strategies to estimate IC50 values.
ROCRR package for evaluating and visualizing classifier performance, supporting ROC graphs, sensitivity/specificity curves, AUC, and precision-recall curves.
WebCDKWeb interface for the CDK library, used for predicting chemical descriptors of drug molecules.
PharmacokineticsData analysis tool for dosing regimen and drug exposure relationships, including AUC calculation, half-life estimation, and two-phase linear regression.
Drug Target Prediction Overview
List of servers for prediction and analysis of drug targets
Tool NameDescription
Resources created14
RNApredPredicts RNA binding proteins from amino acid sequence.
ProPrintPredicts protein–protein interactions from amino acid sequences.
DomPrintDomain-domain interaction (DDI) prediction server.
MycoPrintWeb interface for exploring the M. tuberculosis H37Rv interactome predicted using the Domain Interaction Mapping (DIM) method.
ATPintPredicts ATP-interacting residues in proteins.
FADpredIdentifies FAD-interacting residues in proteins.
GTPbinderPredicts GTP-interacting residues in proteins.
NADbinderPredicts NAD binding residues in proteins.
PreMierPredicts mannose-interacting residues in proteins.
DMAPDesigns mutants of antibacterial peptides.
icaarsPredicts and classifies aminoacyl tRNA synthetases using PROSITE domains.
CBtopePredicts conformational B-cell epitopes from amino acid sequence.
DesiRMDesigns complementary and mismatch siRNAs for gene silencing.
GenomeABCServer for benchmarking genome assemblers.
