Problem Statements
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-01
Developing a regression-based model for screening compounds with 3CLpro inhibitory activity
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-02
Fragment-based de novo design of exemplar inhibitor against SARS-CoV-2 spike glycoprotein
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-03
Screening of medicinal plants compound datasets against multiple targets of SARS-COV-2
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-04
Computational screening of molecular fragments and fragment linking to design novel inhibitors for SARS-Cov-2 main protease
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-05
Designing newer quinoline analogues by performing molecular docking analysis of hydroxychloroquine and other quinolone agents against Spike - ACE2 complex, Transmembrane protease serine 2 and Spike
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-06
Development of nucleotide analogs library by performing virtual screening using molecular docking methodologies at the active site of RNA dependent RNA polymerase enzyme of SAS-COV-2
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-07
Identifying covalent spike protein inhibitors to control the infection of SARS-CoV-2 from small molecule databases
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-08
Computational screening to identify lead drug candidates binding to NSP12 [RNA dependent RNA polymerase (RdRp)] from SARS CoV-2
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-09
Computational screening of synthetic/natural compound databases to identify Furin enzyme inhibitors and in silico prediction of their toxicity potential in host
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-10
Targeting the N- and C-terminal of nucleocapsid protein of SARS-CoV-2 for identification of small molecules through virtual screening
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-11
To design small molecules binding to glycan groups on the Spike protein on the surface of SARS-Cov2
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-12
Construction of homology models of wild and mutant D614G spike protein
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-13
Identification and characterization of potent inhibitors by exploring the interaction interfaces between Envelope protein of SARS-CoV-2 and host protein –H2A and BRD2/4 (Dr.Shailendra Asthana)
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-14
Probing helminth proteome for anti-hypertensive small natural peptides (small peptide of <2000 kDa) inhibitor for ACE2/ Cathepsin L to inhibit SARS-CoV-2 entry
Category : T1 - COVID Specific Drug Discovery
PS ID : DDT1-15
Building a complete structural model for SARS-CoV-2
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-01
Develop a reinforcement learning-based algorithm to identify lead molecules by emulating ligand-protein interactions
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-02
Machine learning models to prioritize optimal parameters of predicted ADME and Toxicity data
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-03
Building SARS-CoV-2 Inhibitor Knowledgebase – SAVIOR
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-04
Machine intelligence design and development of main protease inhibitors drugs.
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-05
To develop a regression based QSPR model for Caco-2 cell permeability.
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-06
Predicting the biological properties of potential SARS-CoV-2 inhibitors using graph theory and machine learning
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-07
ML model to predict small molecule clinical trial success probability by phase
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-08
Matched Pair Analysis based tool to generate isosteric and bioisosteric molecular libraries
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-09
Automated Analogue library generation tool using bioisosteres
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-10
ML model for antiviral peptide predictions using Generative Adversarial Networks
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-11
Implement a framework to mine protein-ligand & protein-protein interaction networks for drug repurposing
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-12
To improve the efficiency of MOLS algorithm in terms of sampling, scoring and computational time
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-13
Developing a linear discriminant analysis model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicity)
Category : T2 - General Drug Discovery, Including COVID
PS ID : DDT2-14