Drug Discovery Hackathon 2020 (DDH2020)

Phase 1
Submission
30 September 2020
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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

A computational pipeline to predict Drug Induced Liver Injury (DILI).

Category : Track 3 PS ID : DDT3-01

Moon-Shot Approach