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

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: 1 January 2026 - 8 January 2026

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, 31 December 2025

Registration

Brochure

Active Participation of Researchers from Top 100 Universities

Complete List of International Participants

SRM College of Pharmacy

ISF College of Pharmacy

S.R.M. Institute of Science and Technology

Panjab University

National Institute of Pharmaceutical Education and Research, Mohali

National Institute of Pharmaceutical Education and Research Guwahati

Jamia Hamdard

Delhi Pharmaceutical Sciences and Research University

Jadavpur University

Institute of Chemical Technology

JSS College of Pharmacy

Lovely Professional University

Manipal College of Pharmaceutical Sciences

National Institute of Pharmaceutical Education and Research Ahmedabad

National Institute of Pharmaceutical Education and Research Hyderabad

National Institute of Pharmaceutical Education and Research Raebareli

Chandigarh University

Central University of Punjab

Amrita Vishwa Vidyapeetham

Babasheb Bhimrao Ambedkar University

Birla Institute of Technology & Science-Pilani

Detailed Daywise Schedule

Registration

Day 1: 1 January 2026

Introduction to Drug Discovery CADD, Overview of the process of drug discovery
CADD Software Tools Installation
Understanding file formats (sdf, mol, pdb)

Day 2: 2 January 2026

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: 3 January 2026

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: 4 January 2026

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: 5 January 2026

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: 6 January 2026

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: 7 January 2026

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

Dr. Susantha Ganegamage, Assistant Professor at Lamar University, Texas, United States of America (USA) DFT-G
Dr. Binod R Giri, Senior Research Scientist at King Abdullah University of Science and Technology (KAUST), Saudi Arabia DFT-G
Dr. Shaza Massarani, Professor (Full) at King Saud University (KSU), Saudi Arabia DFT-G
Dr. Aziz Unnisa, Associate Professor at the University of Hail (UOH), Saudi Arabia DFT-G
Dr. Abdel-Baset H. Mekky, Professor (Associate), Qassim University (QU), Saudi Arabia DFT-G
Dr. Hela Ferjani, Professor (Associate), Imam Mohammad ibn Saud Islamic University (IMSU), Saudi Arabia DFT-G
Dr. Felipe Cordova Lozano Fundación, Professor, Universidad de las Américas-Puebla (UAP), México DFT-G
Dr. Murali Venkata Basavanga Unnamatla, Fulltime Professor, Universidad Autónoma del Estado de México - Inicio (UEE), México DFT-G
Dr. Jose Manuel Bravo-Arredondo, Professor (Associate), Autonomous University of Tlaxcala (UOT), Mexico DFT-G
Dr. Syed Shaheen Shah, Assistant Professor, Kyoto University (KU), Japan DFT-G
Dr.Elhassane Mohamed Abdssalam Anouar, Associate Professor, Prince Sattam bin Abdulaziz University (PSAU), Saudi Arabia DFT-G
Prof. (Dr.) Prashant Kharkar, Professor, Institute of Chemical Technology (ICT), Mumbai, Maharashtra, India CADD
Prof. (Dr.) Ozair Alam, Professor, Jamia Hamdard University (JHU), New Delhi, India CADD
Dr. Abha Sharma, Associate Professor, NIPER-Raebareli, UP, India CADD.
Mohammad Irfan Qureshi, Associate Professor, Jamia Millia Islamia, New Delhi, India CADD.
Ravindra Phatake, Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu CADD.
Syed Shariq Naeem, Assistant Professor, Aligarh Muslim University, Uttar Pradesh, India CADD.
Hmunshel Jasha, Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu CADD.
Dalapathi Gugulothu, Assistant Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India, CADD.
Dr. Sahil Kumar, Assistant Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India, CADD.
Dr. Reyaz Hassan, Assistant Professor, University of Kashmir, India CADD
Madhu Gupta, Assistant Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India CADD
Dr Neelima Dhingra, Assistant Professor, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh CADD
Raman Sureshkumar, Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD
VADIVELAN R, Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD
Dr. K. Praveen Kumar, Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India CADD
NAGARAJAN JSK, Associate Professor, JSS College of Pharmacy, Ooty, TAMILNADU, INDIA CADD
Prof. (Dr.) Amartya Sengupta, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India DFT-G
Prof. (Dr.) Arindam Sarkar, Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD
Prof. (Dr.) Rajesh Prasad, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India RRD
Prof. (Dr.) Subrato Bhattacharya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Prof. (Dr.) Vinod Kumar Kannaujiya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Prof. (Dr.) Krishna Kumar Singh, Professor, Birla Institute of Technology and Science (BITS) Pilani, Dubai, United Arab Emirates DFT-M
Prof. (Dr.) Bivas Dam, Professor, Jadavpur University (JU), West Bengal, India RRD
Prof. (Dr.) Satyajit Banerjee, Professor, Indian Institute of Technology (IIT) Kanpur, India DFT-M
Dr. Sandeep Pokharia, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-M
Dr. Abhijeet L. Sangle, Assistant Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD, DFT-M
Dr. Bani Mahanti, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Dr. D N V V Konda Lutukurthi, Assistant Professor, Indian Institute of Technology (IIT-ISM) Dhanbad, Jharkhand, India DFT-G, DFT-M
Dr. Divya Kushwaha, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Dr. Kodanda Ram Mangipudi, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India RRD
Dr. R Lalneihpuii, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Dr. Sandeep Patel, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G
Dr. Santanu Mandal, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India DFT-M, DFT-M_A
Dr. Sonal Shrivastava, Assistant Professor, Indian Institute of Technology (IIT) Patna, Bihar, India RRD
Dr. Subhas Samanta, Assistant Professor, Indian Institute of Technology (IIT) Jammu, Jammu and Kashmir DFT-G
Dr. Sumit Kamal, Assistant Professor, Indian Institute of Technology (IIT) Jodhpur, Rajasthan, India DFT-G, DFT-M
Dr. Supriyo Ghosh, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M
Dr. Veeramani Chidambaranathan, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M
Dr. Venkatadivakar Botcha, Assistant Professor, BioSense Institute, University of Novi Sad, Novi Sad, Serbia DFT-M

Dr. Sahil Kumar

Assistant Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India

Dr. Raman Sureshkumar

Professor, JSS College of Pharmacy

VADIVELAN R, Professor, JSS College of Pharmacy

Dr. Neelima Dhingra

Assistant Professor, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh.

Dr. Abha Sharma

Associate Professor, NIPER-Raebareli, UP, India

Dalapathi Gugulothu

Assistant Professor, Delhi Pharmaceutical Sciences and Research University, Delhi, India

Mohammad Irfan Qureshi

Associate Professor, Jamia Millia Islamia, New Delhi, India

Hmunshel Jasha

Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu

Prof. Prashant S. Kharkar

Professor, Institute of Chemical Technology (ICT), Mumbai, Maharashtra

Ravindra Phatake

Assistant Professor, CSIR-Indian Institute of Integrative Medicine, Jammu

Prof. Ozair Alam

Professor, Jamia Hamdard, New Delhi, India

Dr. Reyaz Hassan Mir

University of Kashmir

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.

Upcoming Training Participants List: Updated 11:00 am, 17th December 2025

No	Order number	First Name	Last Name	Academic Status	Present University/ Industry enrolled	State, Country
1	2ZMQ-3HTH-W6L	K JESINDHA	BEYATRICKS	Professor	Hillside College of Pharmacy	Karnataka, India
2	2ZMQ-PNV0-GHB	Narendra	C	Professor	Visveswarapura Institute of Pharmaceutical Sciences	Karnataka, India
3	2ZN5-X79H-6W8	Dr. Krishna prasad	Devarakonda	Professor	Anurag University	Telangana, India
4	2ZND-90C1-QG0	KOUSHIK	SARKER	Professor	COLLEGE OF PHARMACEUTICAL SCIENCES, BERHAMPUR	ODISHA
5	2ZNH-WV71-7XV	Dr. J N Narendra Sharath	Chandra	Professor	SCHOOL OF PHARMACY, G H RAISONI UNIVERSITY, AMRAVATI, MAHARASHTRA	Maharashtra, India
6	2ZNJ-4VBM-V6T	Madhu Harika	Bonam	Professor	Vikas Institute of Pharmaceutical sciences	Andhra Pradesh
7	2ZNX-XRBK-5K7	Dr. Nitin	Haswani	Professor	SES's R. C. Patel Institute of Pharmacy Shirpur	Maharashtra
8	2ZNZ-LSRM-KQ4	Dr. Naveen	Sharma	Professor	Amity University, Madhya Pradesh	Gwalior, India
9	2ZP5-21T2-4NS	Dr. Jignesh	Doshi	Professor	G H Raisoni University, Saikheda	Madhya Pradesh, India
10	2ZNX-57W7-CBR	Dr.Vidyasagar	Matta	Associate Professor	Sri Ranganayaka Swamy College of Pharmacy	Telangana, India
11	2ZNX-MRKB-BFD	DIVYA	SREEPADA	Associate Professor	Dnyansadhana College of Pharmacy, Osmania University	Parbhani, Maharastra
12	2ZMP-ZDLQ-PPX	Dr. Nimmathota	Madhavi	Associate Professor	CMR College of Pharmacy	Telangana, India
13	2ZMQ-FVR2-ZRX	R.V.S Chaitanya	Koppala	Associate Professor	Sarojini Naidu Vanita Pharmacy Maha Vidyalaya	Telangana
14	2ZMR-MD6F-346	Jayesh	Mudgal	Associate Professor	MCOPS	India
15	2ZN1-3RZ3-B6J	Dr. Kanchan	Jagtap	Associate Professor	K V N Naik SPS's Institute of Pharmaceutical Education and Research	Maharashtra
16	2ZN7-RWGC-JP1	Koushik	choudhury	Associate Professor	Regional Institute of Pharmaceutical Science and Technology	Tripura
17	2ZND-QWRG-MKR	Muggu	Murali Krishna	Assistant Professor	A.M Reddy Memorial College of Pharmacy	Andhra Pradesh, India
18	2ZNN-8ZLD-JHX	Shradha	Borwal	Assistant Professor	SHIVAJIRAO KADAM INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH, INDORE	M.P.
19	2ZP6-1X8Q-DRH	Noel Vinay	Thomas	Assistant Professor	Komar University of Science and Technology	Sulaymaniyah, KRG, Iraq
20	2ZP6-N5LP-JN8	A SALOMY	MONICA DIYYA	Faculty	KOMAR UNIVERSITY OF SCIENCE AND TECHNOLOGY	Kurdistan Region, Iraq
21	2ZNF-TP9J-RBH	KIRAN REDDY	KANUBADDI	Postdoctorate	National Dong Hwa University (NDHU)	Hualien County, Taiwan
22	2ZND-086R-LPD	Mayur	Karanjekar	Research Scholar	Visvesvaraya National Institute of Technology (NIT), Nagpur	Maharashtra, India
23	2ZND-40WJ-8W4	Kalyanam	Bharathi	Research Scholar	ABIPER	Karnataka, India
24	2ZP2-M3H7-WPD	Bhadra	A	Research Scholar	Amrita Vishwa Vidyapeetham	Tamil Nadu, India
25	2ZP9-Q7GK-JV5	Nageswar	Panda	Research Scholar	School of Pharmacy, ARKA JAIN University	Jharkhand, India
26	2ZNW-X810-316	Nehal	Gandhi	Research Scholar	S. S. AGRAWAL Institute of Pharmacy	Gujarat
27	2ZP3-NJ5C-8M9	Yogesh	Kumar	Research Scholar	Uttaranchal University	Dehradun
28	2ZP2-4ZXJ-VMF	NAGA VINEETHA	YEDIDA	Research Scholar
29	2ZND-1QTL-10V	Kavuru	Meenakshi srinivas	Postgraduate	Manipal College of Pharmaceutical Sciences	Karnataka, India
30	2ZNZ-47GS-HHP	Yashasvi	Sharma	Postgraduate	Amity University	Noida, India
31	2ZNW-S3FS-QPH	Aarya	Shresth	Postgraduate	Amity Institute of Pharmacy, Amity University	Uttar Pradesh, India
32	2ZNZ-4GN9-KRP	Chesta	Gupta	Postgraduate	Amity University, Noida	Uttar Pradesh
33	2ZP5-LSVT-NSN	Tarun	P	Postgraduate	Government College of Pharmacy, Bengaluru	Karnataka, India
34	2ZP2-C6KD-PJ2	Moksh	Shah	Postgraduate	Parul University	Gujrat, India
35	2ZNT-HMDC-FGH	Maryam	Afizha	Undergraduate	Crescent School of Pharmacy, B. S. Abdur Rahman Crescent Institute of Science and Technology	Tamil Nadu, India
36	2ZP7-BZHL-D9R	Khalid	Khan	Undergraduate	Sree Chaitanya Institute of Pharmaceutical Sciences	Telangana