We are organizing a 5-day workshop, a 5-Day workshop

About

Dayananda Sagar University in association with Prescience Insilico Pvt. Ltd are organizing a 5-day workshop, including hands-on training for future researchers and students from pharmaceutical sciences, biotechnology and bioinformatics, chemical sciences, and allied fields to get quickly acquainted with rational drug designing using artificial intelligence, physics-based methods and high-performance computing. For the hands-on training, the PRinS³® software will be used. In this 5 day workshop, leading drug designing, modeling and simulation experts will introduce state-of-the-art and emerging methods like machine learning, high throughput calculation, free energy methods, and cloud computing in drug design, screening and development. The license to the PRinS3® platform and access to the cloud will be provided to all the participants to practice and perform case studies during and after the workshop.

Benefits of the workshop:

Methods to employ in computational biology include drug designing and screening.
Case studies to sample all possible methods in computational biology, starting from collecting ligands molecules based on targets, docking, simulation, and FES.
Utilizing AI-based methods to generate novel compounds with pre-trained models.
Computing physiochemical properties and applying them as a filter for selecting the most probable active molecules.
Detailed Hands-on training on the functioning of each module in PRinS³ software.
Certification on successful completion of the training program.

Host Institution: Dayanand Sagar University, Bangalore
Organizer of the workshop: Prescience Insilico Pvt. Ltd. and Dayanand Sagar University Bengaluru
Location of the event: Dayananda Sagar University-City Innovation Campus
Map:: https://maps.app.goo.gl/tG5RThm5pC6y7pLLA
Date of the workshop: 15^thApril to 19^th April 2024
Certificate will be provided on completion
Accommodation: Participants will have to arrange by themselves.

Workshop Content & Schedule

Time	Speaker Name	Topics & Contents
09:30 am to 09:45 am	Prof. Jayant K. Singh (Prof, IIT Kanpur) Dr. Sunil S. More (Dean, SBAS, DSU) Mr. Anupam Ghosh (Manager, Prescience Insilico)	Welcome notes
09:50 am to 10:50 am	Dr. Aiswarya Pawar	Methodologies – Structure-based Screening Introduction to structure-based screening. Therapy/disease pathways and identification-related targets, the structure of targets. PDB structures, open databases, visualization of targets, and available software. Molecular Docking, screening using docking, rigid and flexible docking. Computational/Theoretical methods used for docking, Monte Carlo Methods.
10:50 am to 11:00 am		Tea Break
11:00 am to 12:00 pm	Dr. Sudip Roy	Structure-based Screening Introduction to computer-aided drug designing: How to define and design a problem and solution: working session. What are the available tools and computational methods that are applicable for drug designing: Introduction to classical and quantum mechanical theories Introduction to high-performance computing and cloud computing - why are these important?
12:00 pm to 1:00 pm		Break
1:00 pm to 4:00 pm	Ms. Mahima Kori & Ms. Adhithya M & Dr. Mohd. Aamir Khan	Demo and Installation of PRinS3 Discussion of Case studies
4:00 pm		Tea Break and Disperse

Time	Speaker Name	Topics & Contents
09:30 am to 10:30 am	Dr: Aiswarya Pawar	Machine learning Aided Drug Screening Introduction to chem-informatics. Database screening for identification of potential drug candidates. Pharmacophore modeling, chemical structure, and property relationships. Quantitative Structure-Property Relationship, linear regression theory Lead optimization and identification.
10:30 am to 10:45 am		Tea Break
10:45 am to 12:00 pm	Dr. Anil Mhashal	Basics of Molecular Simulations Thermodynamics and Statistical Mechanics – connection to molecular simulation. The basics of statistical thermodynamics. The fundamentals of Monte Carlo and molecular dynamics. Molecular simulations to calculate macroscopic properties. Molecular-level understanding of the matter to modern practical applications. Methodology: Molecular Dynamics Introduction to Molecular Dynamics and its application in drug designing. Newton’s equation of motion – algorithms to solve the equation of motion. Estimation of properties (RSMD, binding, interactions) and understanding mechanisms. Simulating biological systems – examples.
12:00 pm to 1:00 pm		Break
1:00 pm to 4:00 pm	Ms. Mahima Kori & Ms. Adhithya M	BioIn (Protein Preparation) Performing SBDD using PRinS3 module for the given target. Reading about the target protein and classes of protein. Explore PDB database. Perform BioIn to prepare protein for docking calculation.
4:00 pm		Tea Break

Time	Speaker Name	Topics & Contents
09:30 am to 10:30 am	Dr. Prosun Haldar	Methodologies – Machine learning Aided Drug Screening Introduction to machine learning methods used in drug designing. Generative model, Knowledge graphs, and reinforcement learning. Molecule optimization, molecular graph generation, multimodal graph-to-graph translation. Virtual drug screening, knowledge graph embedding methods for drug repurposing.
10:30 am to 10:45 am		Tea Break
10:45 am to 12:00 pm	Dr. Prosun Haldar	Methodologies – Machine learning Aided Drug Screening (Continuation)
12:00 pm to 1:00 pm		Break
1:00 pm to 4:00 pm	Ms. Mahima Kori & Ms. Adhithya M	ChemIn and SyMoG/AI (Ligand database screening and choosing ligand for docking) Use Integrated ChEMBL, DrugBank, and Uniportkb-Swissprot, COCONUT database or SyMog/AI and collect ligands that interact with target protein by submitting Uniprot ID
4:00 pm		Tea Break

Time	Speaker Name	Topics & Contents
9:30am - 10:45am	Dr. Anil Mhashal	How to model potentials for biomolecular systems and chemicals Classical potentials – types of potentials. • Understanding of Force fields. Force field parameterizations and validations for drug molecules. The importance of electrostatics - Reaction field, Ewald summation (Solvent)
10:45 am to 11:00 am		Tea Break
11:00 am to 12:00 pm	Dr. Sudip Roy	Coarse Graining and free energy methods for drug screening Introduction to Free energy methods – why it is important for drug designing? Free energy methods, MMPBSA, Umbrella Sampling, Meta-Dynamics. Case study on the free energy of binding for drug and comparison with docking and MD Correlation between Free energy and specificity (efficacy). Coarse Graining Coarse graining: Application to biological systems and polymers. Iterative Boltzmann Inversion (IBI) and MARTINI coarse grain (CG) models.
12:00 pm to 1:00 pm		Break
1:00 pm to 4:00 pm		Hands-on training - X-ESS & X-HTVS
4:00 pm		Tea Break

Time	Speaker Name	Topics & Contents
09:30 am - 10:45 am	Ms. Mahima Kori	Hands-on training - X-ESS & X-HTVS (Continuation) Preparation for Presentation
10:45 am to 11:00 am		Tea Break
11:00 am to 12:00 pm	Ms. Mahima Kori	Hands-on training - X-ESS & X-HTVS (Continuation)
12:00 pm to 1:00 pm		BREAK
1:00 pm to 2:00 pm		Preparation of Presentation
2:00 pm to 3:30 pm		Presentation and Certificate Distribution
3:30 pm to 4:00 pm	Mr. Anupam Ghosh	Closing remarks

Speakers

Prof. Jayant K. Singh

Professor, IIT Kanpur

Dr. Sudip Roy

Prescience Insilico Pvt Ltd

Dr. Anil Mhashal

Prescience Insilico Pvt Ltd

Dr. Aiswarya Pawar

Prescience Insilico Pvt Ltd

Dr. Prosun Haldar

Prescience Insilico Pvt Ltd

Trainers

Dr. Mohd. Aamir Khan

Prescience Insilico Pvt Ltd

Ms. Mahima Kori

Prescience Insilico Pvt Ltd

Ms. Adhithya M

Prescience Insilico Pvt Ltd

Registration Procedure

Step-1: To register yourself, please click on the Registration form. Note: The Prices mentioned are inclusive of GST.
Step-2: After successfully submitting the application, we will review it and send you a confirmation email with the payment details.

Registration Fees
Category	Early Bird Registration discount upto 40%			After 30^thMarch, 2024
Category	20^thMarch, 2024 (40%)	25^thMarch, 2024 (30%)	30^thMarch, 2024 (20%)	After 30^thMarch, 2024
India
Students	Rs 12K	Rs 14.5K	Rs 16K	Rs 17.5K
Faculty / Scientist / Postdoctoral Fellow	Rs 20.5K	Rs 24K	Rs 27.5K	Rs 29.5K

Note:

The fees once paid will not be refunded under any circumstances.
The amount mentioned is inclusive of GST.
You have to pay the fees latest by 7^th April 2023 till 5.00 PM. Your registration will be cancelled in case of failure of payment before due date.
If you have any queries, please email us at support@prescience.in or call us at +91-6361546737

Organizers

Chief Patrons

Dr. D. Hemachandra Sagar

Chancellor
Dayananda Sagar University

Dr. D. Premachandra Sagar

Pro Chancellor
Dayananda Sagar University

Patrons

Dr. Amit R Bhatt

Vice Chancellor
Dayananda Sagar University

Prof. R Janardhan

Pro-Vice Chancellor
Dayananda Sagar University

Dr. Puttamadappa C

Registrar
Dayananda Sagar University

Organizing Chairman

Dr. Sunil S. More

Dean, School of Basic and Applied Sciences,
Dayananda Sagar University

Convenor

Dr. Pronama Biswas

Assistant Professor,
Department of Genetics
School of Basic and Applied Sciences,
Dayananda Sagar University

Organizer Committee Prescience Insilico

Mr. Anupam Ghosh

Director - Innovation and Partnerships
Prescience Insilico Private Limited

Ms. Meghana Kuchanur

Business Development Executive
Prescience Insilico Private Limited

Advanced Computational Techniques for Drug Discovery: Integrating Machine Learning and High-Performance Computing 15thApril - 19thApril 2024

About

Workshop Content & Schedule

Speakers

Prof. Jayant K. Singh

Dr. Sudip Roy

Dr. Anil Mhashal

Dr. Aiswarya Pawar

Dr. Prosun Haldar

Trainers

Dr. Mohd. Aamir Khan

Ms. Mahima Kori

Ms. Adhithya M

Registration Procedure

Registration Fees

India

Organizers

Chief Patrons

Dr. D. Hemachandra Sagar

Dr. D. Premachandra Sagar

Patrons

Dr. Amit R Bhatt

Prof. R Janardhan

Dr. Puttamadappa C

Organizing Chairman

Dr. Sunil S. More

Convenor

Dr. Pronama Biswas

Organizer Committee Prescience Insilico

Mr. Anupam Ghosh

Ms. Meghana Kuchanur

Advanced Computational Techniques for Drug Discovery: Integrating Machine Learning and High-Performance Computing

15^thApril - 19^thApril 2024