Computer-Aided Drug Design with QSAR and Bioinformatics:- From Theory to Hands-on Training

Home Trainings    Computer-Aided Drug Design with QSAR and Bioinformatics:- From Theory to Hands-on Training

Drug design is always a thrust area in industrial and research-based chemistry since a lot of candidate molecules fail in clinical trial per year and no therapeutically active molecule is present in the market with optimum activity and zero toxicity. Thus rational drug design is always a thrust area to a pharmaceutical or chemistry student through which he/ she can design a drug/lead with all checkboxes ticked. Moreover, biostatistics, either in pharmacology, bioassays, process design or in chemometrics play an important role to excavate the significant outcome of the results in order to assign the crucial variables of the project. In this course, we offer both theoretical as well as in hands-on training upon completion of which a student should be an independent worker at least for basic demands of these fields. The relevant theories would be dealt with here with basic understandings and above all the student would be introduced with various relevant software that he needs to encounter in his future domain/s. A lot of practical examples would be solved, a systematic approach would be inculcated and a few case studies would be given as realistic assignments. Various bioinformatics tools would be accompanied with, and after the completion of the course, the student should be confident enough to tackle such kind of problems in industries/academic fields.

N.B. Especially for B. Pharm, M. Pharm and Life Science students, although theoretical aspects of drug design and bioinformatics are dealt in theoretical curriculum, the recipient also lacks the application of the same in actual practice due to lack of practical or hands-on training during his curriculum. Also, the essence of the subject is partially lost to the student/s due to a lack of understanding of what actually occurs during drug design or QSAR or molecular docking. This course is aimed to fill this gap/s and hope this course would help all level of students to comprehend the actual essence, significance and architecture of drug design and QSAR.

Target Audience:- Any Pharmacy / Life Sciences / Health Care – Medical / Biotechnology and allied streams Candidates

Life Science Skill Sector Development Council (LSSSDC)
Dr. B C Roy College of Pharmacy & AHS
SHRM Biotechnologies Pvt Ltd

    Total Number of Classes: 12

No. of Chapters Name of the chapter
1 Brief Introduction to CADD, Structure based drug design (SBDD), Ligand based drug design (LBDD), QSAR and its workflow
2 Structure drawing with ACD Lab Chemsketch, 3D structure transition (Avogadro/Corina, Chem 3D), Molecular Mechanics, Energy Minimization, Geometry optimization, descriptor generation
3 A brief introduction to other descriptors (sigma, pi, Es, ETSA, MR, Branching index), a brief introduction to Dragon
4 In silico drug likeliness testing, application of Lipinsky Rule of Five, Ghose-Crippen Rule, Veber rule, Blood Brain Barrier rule, Using Molinspiration server, SWISS ADME, Raddar plot, Boiled EGG Diagram, using MolSoft, in silico toxicity testing, using admetSAR, to screen drug molecules
5 Development of 2D QSAR model with descriptors and Biological Activity, application of Multiple Linear Regression (MLR), calculation of R2, ANOVA, F-test and T-test between Observed and Predicted Biological Activity (significance test)
6 Introduction to 3D-QSAR, basic concept of COMFA and COMSiA
7 Basic Practical demonstration on COMFA, QSAR model build up in 3D-interface between 3D descriptors and Biological Activity
8 QSAR model validation, Part-I: Leave one out method (LOO), Principle Component Analysis (PCA), Partial Least Square (PLS) method
9 QSAR Model validation Part II: Cluster analysis, Hierarchical and K-means Clustering
10 Introduction to Bioinformatics, its importance in structure based drug design, database mining, NCBI, BLAST, searching PDB, checking protein structures, PDBsum, PROCHECK, Ramachandran Plot, ERRAT Plot, protein binding site prediction (Discovery Studio), MGL Tools
11 Docking: basic docking protocol with AutoDock/Vina, Results interpretation and use in drug design
12 Homology Modelling: a case demonstration in MODELLER, importance in structure based drug design

Course Instructor:  Dr. Souvik Basak,

Division of Pharmaceutical Chemistry,

Dr. B.C. Roy College of Pharmacy & Allied Health Sciences

Registration Google Form:-

Contact Admission Officer, For Discounts, if in a group.

Amount Rs 5310 (Rs 4500 + GST)

Payment Link:
Bank Details
SHRM Biotechnologies Pvt Ltd
Account No :- 919020085724614
IFSC Code :- UTIB0001707
Axis Bank (Salt Lake Sector II)
Do Whatsapp your payment screenshot at 8697718140 / 8981003215, with your name and college.

Amount - 5310