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Compchemlabs CompChem Labs: Pioneering workshops in computational biology & chemistry. Explore, learn, innovate! Virtual workshop education centre

We are pleased to announce the Recorded Course on Reaction Studies Using DFT with Gaussian & GaussView by CompChemLabs.T...
01/10/2026

We are pleased to announce the Recorded Course on Reaction Studies Using DFT with Gaussian & GaussView by CompChemLabs.

The course provides step-by-step practical training covering reaction pathway analysis, transition-state calculations, frequency analysis, IRC, energy calculations, and reaction energy profiles.

🎓 Course Fee: ₹1999 / $40
💻 Mode: Recorded | Learn at your own pace
📜 Certificate: Provided
📂 Practical files & resources: Included

To enroll, please fill out the registration form:

👉 Registration Form: https://forms.gle/TRyc3qU8xkpNgpBb8

Interested in other CompChemLabs courses?
You can also mention your preferred courses in the same form and enroll in additional training programs according to your interests.

For any queries:
📞 +91-8429974288
📧 [email protected]

We look forward to having you join us.

Regards,
Team CompChemLabs
From Molecules to Models • Mastering Computational Chemistry

urn Computational Chemistry Concepts into Practical Research Skills! 🚀Ready to move beyond theory and gain hands-on comp...
23/09/2026

urn Computational Chemistry Concepts into Practical Research Skills! 🚀

Ready to move beyond theory and gain hands-on computational research experience?

CompChemLabs is now accepting registrations for practical training programs in Computational Chemistry, AI, Drug Discovery, QSAR & Molecular Modelling. Our courses are designed for students, PhD scholars, researchers, faculty, and professionals who want to learn through real computational workflows and apply these skills directly to their research.

🔬 Explore Our Training Programs

🔹 DFT & Semi-Empirical Calculations using Gaussian
🔹 DFT Calculations using ORCA
🔹 Practical Course on Reaction Mechanism using DFT 🆕
🔹 Practical DFT-QSAR Course 🆕
🔹 Advanced Quantum Chemical Analysis using Multiwfn
🔹 Molecular Docking & Virtual Screening
🔹 Multiple-Ligand Simultaneous Docking (MLSD)
🔹 Protein–Protein Docking (PPD)
🔹 Nanoparticle Docking
🔹 QSAR Modelling & Toxicity Prediction
🔹 AI-Based Drug Discovery using Python
🔹 Molecular Dynamics Simulation using GROMACS

💻 What Makes CompChemLabs Training Different?

✅ Hands-on, step-by-step practical sessions
✅ Research-oriented computational workflows
✅ Beginner-to-advanced learning approach
✅ Practical exercises with computational tools
✅ Training materials and recorded sessions where applicable
✅ Certificate of Participation/Completion
✅ Continuous academic support

Whether you are starting your journey in computational chemistry or want to strengthen your existing research skills, our goal is simple: help you learn workflows that you can actually use in your research.

📌 Registrations are now open!

👉 Register Here
📞 +91-8429974288
📧 [email protected]

⏳ Limited seats available. Join CompChemLabs and turn computational concepts into practical research skills!

🚨 NEW WORKSHOP ANNOUNCEMENT From Quantum Chemistry to QSARBuilding Predictive Models Using DFT DescriptorsWant to learn ...
24/08/2026

🚨 NEW WORKSHOP ANNOUNCEMENT

From Quantum Chemistry to QSAR
Building Predictive Models Using DFT Descriptors
Want to learn how a complete DFT-QSAR workflow is built from scratch?
This workshop takes you beyond basic ML-QSAR and shows you how to go from molecular data → quantum descriptors → machine learning → validation → reliable prediction.

🔬 What You Will Learn
01. Data Audit → Clean and validate your chemical dataset
02. Train–Test Split → Build a proper predictive framework
03. EDA → Understand your chemical space
04. Feature Selection → Identify informative descriptors
05. Preprocessing → Handle descriptors correctly without data leakage
06. Classical QSAR → Build ML models using molecular descriptors
07. Quantum QSAR → Use DFT-derived descriptors
08. Hybrid DFT-QSAR → Combine classical + quantum descriptors
09. Cross-Validation → Assess model stability
10. Y-Randomization → Test whether the model learns real relationships
11. Applicability Domain → Know where your model can be trusted
12. Feature Importance → Understand what drives predictions
13. New-Molecule Prediction → Apply your model to unseen compounds

🎯 Why Attend?
Because you won't just learn how to run a model.
You'll learn how to build, validate, interpret and apply a complete research-level DFT-QSAR workflow.
Perfect for researchers and students working in:

🧪 Computational Chemistry
💊 Drug Discovery
🧬 Cheminformatics
🤖 AI/ML in Chemistry
☢️ Computational Toxicology
📊 QSAR & Molecular Modelling

Only a few seats are left!
If you want to learn this complete workflow hands-on, now is the time to register.

Link for Registrtaion: https://lnkd.in/ggYhzqGx

📅 6 September 2026
🕝 2:30 PM IST onwards
💻 Online
💰 ₹1499 | USD 40

want to Learn DFT-QSAR from Data to Prediction?

HURRY UP — FEW SEATS LEFT!
Grab your seat now and learn the complete workflow.

New Workshop Announcemnet: From Quantum Chemistry to QSAR: Building Predictive Models Using DFT DescriptorsMaster the fu...
12/08/2026

New Workshop Announcemnet: From Quantum Chemistry to QSAR: Building Predictive Models Using DFT Descriptors

Master the fusion of Density Functional Theory (DFT) and Advanced Machine Learning to build high-performance predictive QSAR models for modern drug discovery and cheminformatics research.
📌 Workshop Details
Date: 6 September 2026

Time: 2:30 PM IST onwards

Mode: Online

💡 Key Highlights
DFT-to-ML Workflow: Extract quantum chemical insights (HOMO-LUMO, MEP, global reactivity descriptors via ORCA) and seamlessly feed them into machine learning pipelines.

Advanced Descriptor Engineering: Combine quantum and classical molecular descriptors (RDKit, PaDEL) with robust feature selection.

Predictive Modeling: Train and evaluate powerful algorithms including Random Forest, Support Vector Machines, and XGBoost.

Rigorous Validation: Master applicability domain analysis, cross-validation, and external validation to ensure publication-ready models.

💰 Registration Fee
Indian Participants: ₹1499/-

International Participants: USD 40

🔗 Register & Complete Payment Here ---

Link for Registrtaion: https://forms.gle/XjZFSMFjM95L57eA8

06/08/2026

New Workshop Announcemnet: From Quantum Chemistry to QSAR: Building Predictive Models Using DFT Descriptors

Link for Registrtaion: https://forms.gle/XjZFSMFjM95L57eA8

28/07/2026

This is me...

Over the last few days, I've been feeling overwhelmed.

I kept asking myself,
**"How am I going to manage all of this?"**

My family.
My PhD.
My research.
My finances.
My dream of building **CompChemLabs**.

There were moments when I felt like I was carrying too much. I cried. I questioned myself. I wondered if I was expecting too much from one person.

But then I looked back.

Every challenge I've faced has taught me something.
Every setback has made me stronger.
Every difficult day has prepared me for the next chapter.

I realized that life will never be free of chaos. Waiting for the "perfect time" means waiting forever.

So today, I choose to keep moving forward.

Maybe a little slower.
Maybe with tired eyes.
Maybe with fear.

But I won't stop.

This video isn't about success.
It's about showing the part of the journey we rarely post—the doubts, the tears, the responsibilities, and the quiet decision to keep believing in ourselves.

If you're going through a difficult phase too, I hope this reminds you that progress doesn't always look confident. Sometimes, it looks like simply getting up and trying again.

And that's enough.

One day, I'll look back at these moments and realize they weren't breaking me—they were building me.

💙 One day at a time.

Registration Open | Two-Day Hands-on Online Workshop on Nanoparticle Designing & Quantum Chemical Analysis Using ORCACom...
07/07/2026

Registration Open | Two-Day Hands-on Online Workshop on Nanoparticle Designing & Quantum Chemical Analysis Using ORCA

CompChemLabs is pleased to announce a Two-Day Hands-on Online Workshop on Nanoparticle Designing & Quantum Chemical Analysis Using ORCA, scheduled for 27–28 July (Tentative).

This workshop is designed for MSc students, PhD scholars, researchers, faculty members, and professionals interested in computational chemistry, density functional theory (DFT), and nanomaterial modeling using ORCA, a free alternative to Gaussian.

Participants will learn:

Nanoparticle designing using Avogadro
Installation and configuration of ORCA, Avogadro, VESTA, and Multiwfn
ORCA input file preparation and DFT calculation setup
Geometry optimization and frequency calculations
Electronic structure analysis including HOMO–LUMO, MEP, ELF, LOL, DOS, TDOS, and PDOS
IR and Raman spectrum simulation and interpretation
Calculation and interpretation of global reactivity descriptors
Generation of publication-quality figures and scientific visualization

Workshop Details
Date: 27–28 July (Tentative)
Mode: Online

Registration Fee

Indian Participants: ₹1999/-
International Participants: USD 50

Registration Link
https://forms.gle/LKn571mQXknuES5k8

Seats are limited and registrations will be confirmed on a first-come, first-served basis.

ANNOUNCEMENT | Hands-on Workshop on GROMACS Molecular Dynamics Simulation Still getting stuck at:❌ topology errors❌ liga...
18/05/2026

ANNOUNCEMENT | Hands-on Workshop on GROMACS Molecular Dynamics Simulation

Still getting stuck at:
❌ topology errors
❌ ligand parameter generation
❌ coordinate mismatch problems
❌ NVT/NPT setup
❌ RMSD & RMSF analysis
❌ trajectory visualization in VMD

Then this workshop is exactly for you 🔥

🧬 CompChemLabs Presents
🎓 GROMACS Molecular Dynamics Simulation
📌 From Theory to Hands-on Practice

📅 Date: 20 June
⏰ Time: 2:30 PM onwards

✨ This workshop is specially designed for beginners who want to learn Molecular Dynamics Simulation step-by-step with practical implementation.

💻 What participants will learn:
✔ Protein–Ligand complex preparation
✔ Ligand topology & parameter generation
✔ Solvation & ion addition
✔ Energy minimization
✔ NVT & NPT equilibration
✔ Production MD simulation
✔ Analysis & interpretation of results
✔ Trajectory visualization using VMD
✔ Troubleshooting common GROMACS errors

🎯 Workshop Benefits:
✅ Beginner-friendly practical training
✅ Real research workflow understanding
✅ Hands-on command ex*****on
✅ Notes & command files included
✅ Certificate of participation
✅ Guidance for research/project applications

👨‍🎓 Who can attend?
• BSc / MSc / PhD students
• Researchers & Faculty
• Biotechnology / Bioinformatics / Chemistry students
• Drug discovery & computational chemistry enthusiasts
• Anyone interested in learning GROMACS from scratch

💰 Registration Fee:
🇮🇳 Indian Participants: ₹1499/-
🌍 International Participants: $40

🔗 Registration Link:
https://forms.gle/5ZAqY1YpZL43cs8c8

Limited seats available ⚡

Contact No. +91-8429974288
page: https://www.facebook.com/profile.php?id=61559070113121
LinkedIn Page: https://www.linkedin.com/company/102020697/admin/dashboard/
WhatsApp Group: https://chat.whatsapp.com/EoO9Hymxw6mJLRXPj1BC2s

📢 ANNOUNCEMENT | CompChemLabs Courses Open🧠 CompChemLabs is now accepting registrations for its hands-on training progra...
05/05/2026

📢 ANNOUNCEMENT | CompChemLabs Courses Open

🧠 CompChemLabs is now accepting registrations for its hands-on training programs in Computational Chemistry, AI & Drug Discovery.

These courses are designed with a strong focus on practical implementation, real research workflows, and industry-relevant skills, making them ideal for students, researchers, and professionals.

📚 Courses Include:
Molecular Docking & Virtual Screening
Multiple-Ligand Simultaneous Docking (MLSD)
Protein–Protein Docking (PPD)
Nanoparticle Docking
DFT Calculations (Gaussian & ORCA)
QSAR Modelling & Toxicity Prediction
🆕 AI-Based Drug Discovery using Python
🆕 Advanced Quantum Chemical Analysis using Multiwfn
✅ What You Get:

✔ Fully hands-on training
✔ Beginner to advanced level learning
✔ Step-by-step guidance
✔ Recorded sessions (where applicable)
✔ Certificate of Participation / Completion

📌 Scan the QR code in the flyer or register here:
👉 https://lnkd.in/g3D8jVfr

📞 Contact: +91-8429974288
📧 Email: [email protected]

⏳ Limited seats available — secure your spot early!

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