top of page

7-Day Online Hands-on Training
[Online Live Sessions along with Complete Recordings]

whatsapp.jpg

Computer-Aided Drug Designing (CADD)

Molecular Docking (Protein-Ligand Drug Molecule Interaction), Reverse Screening, Virtual Screening, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) Analysis

Software Packages: Autodock Vina, Pymol, Autodock MGL Tool, SPDBV

Date: 18 November 2025 - 24 November 2025

Timing: Morning Batch: 9:00 AM – 10:00 AM IST or Evening Batch: 9:00 PM – 10:00 PM IST

Speaker: Dr. Nikhil Aggarwal [Acad Head (CACR); Ph.D. (IIT Madras); M.Sc. (University of Delhi)]​

Introduction

We are pleased to announce a 7-Day Online Hands-on Training program on Computer-Aided Drug Designing (utilizing free software tools)

  • We cordially invite you to deepen your knowledge in drug designing by enrolling in our comprehensive 7-Day Online FDP/Workshop (Hands-on-Training) program on Computer Aided Drug Design (CADD) (Hands-on-Training using Free Licence Software packages).

  • The main purpose of CADD is to speed up and rationalize the drug design process while reducing costs. The basis of all CADD methods is chemo-informatics, the application of data storage, handling, and retrieval methods to chemical structures, their properties, and biological activity.  In literature, the best widely used CADD method is Molecular Docking simulations, whereby the 3D binding mode of a given ligand for a given biomolecular receptor (typically a protein structure) is predicted and scored for affinity. This is extremely useful for the structural analysis of target–drug molecular interactions where experimental structural information is absent. Docking has also become a popular tool for virtually screening hit compounds or, by reverse engineering, identifying the target.

  • This utilizes accessible and free software packages, enabling you to acquire practical skills essential for your research endeavors. Our curriculum is meticulously designed to help you publish high-quality research articles in a timely manner, ensuring that you can effectively disseminate your findings to the academic community. We encourage you to enrol today to elevate your skills and accelerate your research output in this vital field.

Click below for Registration: Deadline 9:00 pm, 17 November 2025

Active Participation of Researchers from Top 100 Universities

Detailed Daywise Schedule

whatsapp.jpg

Day 1: 18 November 2025

  • Introduction to Drug Discovery CADD, Overview of the process of drug discovery

  • CADD Software Tools Installation

  • Understanding file formats (sdf, mol, pdb)

Day 2: 19 November 2025

Structure-based Drug Design (target-ligand docking):

  • Online Database Exploration (PubMed, PubChem, RCSB-PDB, etc.)

  • Introduction to Structure-based Drug Design and Process Layout of Docking

  • Thermodynamical criteria

  • Molecular Docking using Autodock vina (For docking of multiple ligands)

Day 3: 20 November 2025

  • Protein file preparation: removal of side moieties, repairing of polypeptide chains,

  • Docking studies: Protein structure input file preparation: removal of water, polar hydrogens, charge neutralization

  • Ligand file preparation: polar hydrogens, charge neutralization, labelling of aromatic carbons, and rotationable bonds

Day 4: 21 November 2025

  • Setting grid parameters and Docking parameters: Blind docking vs site-specific docking, saving grid dimensions, setting and executing the calculation. Docking analysis: Understanding how drugs function at the molecular level.

  • Based on binding energy, Hydrogen bond interactions, electrostatic interactions, hydrophobic interactions, etc.)

  • Binding analysis: Building protein-ligand complex and visualization (publication standard)

Day 5: 22 November 2025

  • Virtual Screening: A Computational technique used to search libraries of small molecules in order to identify those structures that are most likely to bind to a specific drug target.

  • Introduction to Virtual Screening and Related Input Parameters

  • Installation of software for Virtual Screening, calculations, and result analysis

Day 6: 23 November 2025

  • Reverse Screening: A Computational technique where an already known active compound is screened against a set of potential targets

  • Introduction to Reverse Screening and related input parameter, Installation of software for Reverse Screening, calculations, and result analysis

Day 7: 24 November 2025

  • ADMET Analysis: Computational analysis used to detect Absorption, Distribution, Metabolism, Excretion, and Toxicity behaviour of a drug

  • Introduction to ADMET analysis and related input parameters, Installation of software/web-based servers, calculations, and result analysis

Thank you to the Top 50 Faculty for attending our Training! Your commitment is Inspiring

​​​​​​​​​​​

  1. Dr. Susantha Ganegamage, Assistant Professor at Lamar University, Texas, United States of America (USA) DFT-G

  2. Dr. Binod R Giri, Senior Research Scientist at King Abdullah University of Science and Technology (KAUST), Saudi Arabia DFT-G

  3. Dr. Shaza Massarani, Professor (Full) at King Saud University (KSU), Saudi Arabia DFT-G

  4. Dr. Aziz Unnisa, Associate Professor at the University of Hail (UOH), Saudi Arabia DFT-G

  5. Dr. Abdel-Baset H. Mekky, Professor (Associate), Qassim University (QU), Saudi Arabia DFT-G

  6. Dr. Hela Ferjani, Professor (Associate), Imam Mohammad ibn Saud Islamic University (IMSU), Saudi Arabia DFT-G

  7. Dr. Felipe Cordova Lozano Fundación, Professor,  Universidad de las Américas-Puebla (UAP), México DFT-G

  8. Dr. Murali Venkata Basavanga Unnamatla, Fulltime Professor, Universidad Autónoma del Estado de México - Inicio (UEE), México DFT-G

  9. Dr. Jose Manuel Bravo-Arredondo, Professor (Associate), Autonomous University of Tlaxcala (UOT), Mexico DFT-G

  10. Dr. Syed Shaheen Shah, Assistant Professor, Kyoto University (KU), Japan DFT-G

  11. Dr.Elhassane Mohamed Abdssalam Anouar, Associate Professor, Prince Sattam bin Abdulaziz University (PSAU), Saudi Arabia DFT-G

  12. Prof. (Dr.) Prashant  Kharkar, Professor, Institute of Chemical Technology (ICT), Mumbai, Maharashtra, India CADD

  13. Prof. (Dr.) Ozair Alam, Professor, Jamia Hamdard University (JHU), New Delhi, India CADD

  14. Dr. Abha Sharma, Associate Professor, NIPER-Raebareli, UP, India CADD.

  15. Mohammad Irfan Qureshi, Associate Professor, Jamia Millia Islamia, New Delhi, India CADD.

  16. Ravindra Phatake, Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu CADD.

  17. Syed Shariq Naeem, Assistant Professor, Aligarh Muslim University, Uttar Pradesh, India CADD.

  18. Hmunshel Jasha, Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu CADD.

  19. Dalapathi Gugulothu, Assistant Professor, Delhi Pharmaceutical  Sciences and Research University, Delhi, India, CADD.

  20. Dr. Sahil Kumar, Assistant Professor, Delhi Pharmaceutical  Sciences and Research University, Delhi, India, CADD.

  21. Dr. Reyaz Hassan, Assistant Professor, University of Kashmir, India CADD

  22. Madhu Gupta, Assistant Professor, Delhi Pharmaceutical  Sciences and Research University, Delhi, India CADD

  23. Dr Neelima Dhingra, Assistant Professor, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh CADD

  24. Raman  Sureshkumar, Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD

  25. VADIVELAN R, Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD

  26. Dr. K. Praveen Kumar, Professor, Delhi Pharmaceutical  Sciences and Research University, Delhi, India CADD

  27. NAGARAJAN JSK, Associate Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD

  28. Prof. (Dr.) Amartya Sengupta, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India DFT-G

  29. Prof. (Dr.) Arindam Sarkar, Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD

  30. Prof. (Dr.) Rajesh Prasad, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India RRD

  31. Prof. (Dr.) Subrato Bhattacharya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  32. Prof. (Dr.) Vinod Kumar Kannaujiya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  33. Prof. (Dr.) Krishna Kumar Singh, Professor, Birla Institute of Technology and Science (BITS) Pilani, Dubai, United Arab Emirates DFT-M

  34. Prof. (Dr.) Bivas Dam, Professor, Jadavpur University (JU), West Bengal, India RRD

  35. Prof. (Dr.) Satyajit Banerjee,  Professor, Indian Institute of Technology (IIT) Kanpur, India DFT-M

  36. Dr. Sandeep Pokharia, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-M

  37. Dr. Abhijeet L. Sangle, Assistant Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD, DFT-M

  38. Dr. Bani Mahanti, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India  DFT-G

  39. Dr. D N V V Konda Lutukurthi, Assistant Professor, Indian Institute of Technology (IIT-ISM) Dhanbad, Jharkhand, India DFT-G, DFT-M 

  40. Dr. Divya Kushwaha, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  41. Dr. Kodanda Ram Mangipudi, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India RRD

  42. Dr. R Lalneihpuii, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  43. Dr. Sandeep Patel, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  44. Dr. Santanu Mandal, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India DFT-M, DFT-M_A

  45. Dr. Sonal Shrivastava, Assistant Professor, Indian Institute of Technology (IIT) Patna, Bihar, India RRD

  46. Dr. Subhas Samanta, Assistant Professor, Indian Institute of Technology (IIT) Jammu, Jammu and Kashmir DFT-G

  47. Dr. Sumit Kamal, Assistant Professor, Indian Institute of Technology (IIT) Jodhpur, Rajasthan, India DFT-G, DFT-M

  48. Dr. Supriyo Ghosh, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  49. Dr. Veeramani Chidambaranathan, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  50. Dr. Venkatadivakar Botcha, Assistant Professor, BioSense Institute, University of Novi Sad, Novi Sad, Serbia DFT-M

Speaker: Dr. Nikhil Aggarwal

Currently, our organisation is under the leadership of Dr. Nikhil Aggarwal, who brings a wealth of knowledge and experience in the computational investigation of molecules, utilising various Density Functional Theory (DFT) approaches. Dr. Aggarwal earned his Ph.D. in Physical Chemistry from the prestigious Department of Chemistry at the Indian Institute of Technology (IIT) Madras in 2017, and he also holds both an M.Sc. and B.Sc. from the University of Delhi. With an impressive portfolio that includes five publications in highly respected international journals, such as those published by the American Chemical Society and Wiley, as well as a book published by Lambert Publishing House in Germany, Dr. Aggarwal has made significant contributions to the field. Furthermore, he was an active participant in the International Conference on Modern Computational Methodologies and Challenges held at the University of Washington, USA, in 2016.

He is actively committed to promoting computational science through online workshops and hands-on training in academic institutions and research industries. We take pride in being the first to offer hands-on training, both online and onsite, in quantum chemical calculations using Density Functional Theory (DFT) approaches. We are proud to announce that in just 4 years, he has successfully trained over 5,000 graduate students, research scholars, professors, and industry experts from 70 countries, including the US, UK, Saudi Arabia, Mexico, Brazil, Malaysia, Kuwait, Germany, Peru, South Korea, India, Finland, Turkey, Iraq, Australia, Philippines, Spain, Jordan, Chile, Taiwan, South Africa, Pakistan, Nepal, Bangladesh, Nigeria, Morocco, Egypt, Sri Lanka, and Algeria, Singapore, Columbia, Sweden, Botswana, Belgium, Canada. His efforts have garnered a rating of 4.76 out of 5.00 from more than 700 international and national participants in our previous workshops. This achievement reflects his commitment to providing high-quality training and education in computational chemistry.

We look forward to continuing our mission of empowering individuals across the globe with valuable skills and knowledge.

Salient Features

  • The Hands-on-Training Program is planned for Faculty, Post-docs, Research Scholars, postgraduate, and undergraduate students.

  • The training session is well-designed to meet the needs of Researchers Working on Research Articles. 

  • The links to download the required free software for training will be provided. We understand the Academic schedules of participants, so complete lecture recordings will be given to all participants.

  • Hands-on Training sessions will be held in an online mode via Zoom

  • Lecture Mode: English

  • e-certificates will be provided to all registered participants (subject to a minimum 4/10 attendance)

  • Training will be provided on the Windows Operating system

  • Programming and coding knowledge are not required for the hands-on training mentioned above.

  • On successful Registration, an automated email will be sent to confirm your participation.

whatsapp.jpg

Participants List: To be Updated 9:00 pm, 9th November 2025​

No
Order number
First Name
Last Name
Academic Status
Present University/ Industry enrolled
State, Country

Registration Deadline: 9 PM, 17 November 2025)

bottom of page