Ai De Novo Molecule Generation Internship | NTHRYS | Research Oriented

Train models with chemistry validity checks and multi objective scoring to avoid unrealistic outputs

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Internship at Jhabua, Ai De Novo Molecule Generation Internship at Kheri, Ai De Novo Molecule Generation Internship at Tadepalligudem, Ai De Novo Molecule Generation Internship at Dhar, Ai De Novo Molecule Generation Internship at Kushinagar, Ai De Novo Molecule Generation Internship at Chilakaluripet, Ai De Novo Molecule Generation Internship at Khargone (West Nimari), Ai De Novo Molecule Generation Internship at Lalitpur, Ai De Novo Molecule Generation Internship at Khandwa (East Nimari), Ai De Novo Molecule Generation Internship at Lucknow, Ai De Novo Molecule Generation Internship at Bhurhanpur, Ai De Novo Molecule Generation Internship at Maharajganj, Ai De Novo Molecule Generation Internship at Barwani, Ai De Novo Molecule Generation Internship at Mahoba, Ai De Novo Molecule Generation Internship at Alirajpur, Ai De Novo Molecule Generation Internship at Mainpuri, Ai De Novo Molecule Generation Internship at Neemuch, Ai De Novo Molecule Generation Internship at Mathura, Ai De Novo Molecule Generation Internship at Mau, Ai De Novo Molecule Generation Internship at Meerut, Ai De Novo Molecule Generation Internship at Mirzapur, Ai De Novo Molecule Generation Internship at Moradabad, Ai De Novo Molecule Generation Internship at Muzaffarnagar, Ai De Novo Molecule Generation Internship at Pilibhit, Ai De Novo Molecule Generation Internship at Pratapgarh, Ai De Novo Molecule Generation Internship at RaeBareli, Ai De Novo Molecule Generation Internship at Rampur, Ai De Novo Molecule Generation Internship at Saharanpur, Ai De Novo Molecule Generation Internship at Sant kabir, Ai De Novo Molecule Generation Internship at Sant Ravidas, Ai De Novo Molecule Generation Internship at Shahjahanpur, Ai De Novo Molecule Generation Internship at Shravasti, Ai De Novo Molecule Generation Internship at Siddharthnagar, Ai De Novo Molecule Generation Internship at Sonbhadra, Ai De Novo Molecule Generation Internship at Sultanpur, Ai De Novo Molecule Generation Internship at Unnao, Ai De Novo Molecule Generation Internship at Varanasi

Ai De Novo Molecule Generation Internships at NTHRYS

Apply AI generative models to propose novel molecules optimized for potency, selectivity, and ADMET constraints. Train models with chemistry validity checks and multi objective scoring to avoid unrealistic outputs. Deliver candidate structures with synthetic feasibility filters and property predictions

Focused Areas

Choose any one

De Novo Molecule Generation: Problem Setup
Drug Discovery Stages Where De Novo Fits
Target-based vs Phenotypic Design Context
Hit-to-Lead vs Lead Optimization Use-cases
Medicinal Chemistry Constraints & Design Rules
SMILES vs SELFIES Representations
Molecular Graph Representation Basics
3D Conformer Representation Concepts
Training Data Curation for Generative Models
Removing Duplicates & Leakage Prevention
Dataset Splits (Scaffold Split) Concepts
Property Labels: Experimental vs Predicted
Data Quality: Salt Stripping & Standardization
Tautomer/Protonation Normalization Concepts
Filtering Undesirable Substructures (PAINS) Concepts
Drug-likeness Metrics (Lipinski/Veber)
Synthetic Accessibility (SA) Scoring Concepts
Lead-likeness vs Fragment-likeness Concepts
Multi-objective Optimization Setup
Reward Shaping for Drug Design RL
Generative Model Families Overview
RNN/Transformer SMILES Generators
Graph Neural Network (GNN) Generators Concepts
Variational Autoencoders (VAE) for Molecules
Junction Tree VAE Concepts
GANs for Molecule Generation Concepts
Diffusion Models for Molecules Concepts
Flow-based Models for Molecules Concepts
Autoregressive vs Latent-space Generation
Conditional Generation on Properties
Scaffold-constrained Generation Concepts
Fragment-growing & Linker Design Concepts
Matched Molecular Pair (MMP) Transformations
Bioisosteric Replacement Concepts
R-group Enumeration Concepts
3D Pharmacophore-conditioned Generation Concepts
Target-conditioned Generation via Protein Embeddings
Generative Docking-guided Design Concepts
Active Learning Loop with Wet-lab Feedback
Uncertainty Estimation in Property Predictors
Surrogate Models for Fast Scoring
ADMET Property Objectives Overview
Solubility Prediction & Optimization
Permeability (Caco-2) Prediction Concepts
Metabolic Stability Prediction Concepts
CYP Inhibition Risk Prediction Concepts
hERG Liability Prediction Concepts
Hepatotoxicity Prediction Concepts
Genotoxicity/Ames Prediction Concepts
Plasma Protein Binding Prediction Concepts
BBB Penetration Prediction Concepts
Clearance & Half-life Prediction Concepts
PK/PD Constraints in Design Concepts
Potency Objective: QSAR Modeling Concepts
Selectivity Objective & Off-target Panels Concepts
Polypharmacology-aware Design Concepts
Binding Affinity Prediction (ML) Concepts
Docking Score as Optimization Target
Physics-based Scoring vs ML Scoring Tradeoffs
Molecular Dynamics Refinement Concepts
Free Energy (FEP) as Objective Concepts
Reaction-based Enumeration for Synthesis
Retrosynthesis Integration into Generation
Reaction Templates & SMARTS Concepts
Synthetic Feasibility Constraints in Generation
Building Block Availability Constraints
Cost-aware Generation Concepts
Patents & Novelty Constraints Concepts
Similarity to Prior Art & IP Risk Screening
Novelty/Uniqueness Metrics for Generated Sets
Diversity Metrics (Tanimoto/Scaffold) Concepts
Chemical Space Visualization (t-SNE/UMAP) Concepts
Cluster-based Selection of Candidates
Filtering for Undesirable Reactivity (Alerts)
Reactive Metabolite Alerts Concepts
Stability/Degradation Risk Alerts Concepts
Stereochemistry Handling in Generation
Conformer Generation & 3D Constraints
Ring Closure & Macrocycle Generation Concepts
Linker Length Optimization Concepts
Fragment Linking for PPI Inhibitors Concepts
Covalent Inhibitor Design Constraints Concepts
Warhead Selection & Reactivity Tuning
PROTAC Design: Linkers & Binders Concepts
Molecular Glue Design Concepts
RNA-targeted Small Molecule Design Concepts
GPCR-focused Design Constraints Concepts
Kinase-focused Design Constraints Concepts
Antibiotic De Novo Design Concepts
Antiviral De Novo Design Concepts
CNS Drug De Novo Design Concepts
Oncology De Novo Design Concepts
Cheminformatics Tooling (RDKit) Pipeline Concepts
Molecule Standardization Pipeline
Descriptor Calculation & Featurization
Model Training: Hyperparameter Optimization Concepts
Evaluation of Generative Models: Validity
Uniqueness & Novelty Evaluation
Diversity Evaluation & Coverage
Property Distribution Matching
Fréchet ChemNet Distance Concepts
GuacaMol Benchmarks Concepts
MOSES Benchmarks Concepts
Human Evaluation by Medicinal Chemists
Multi-parameter Optimization (MPO) Scoring
Tradeoff Curves & Pareto Front Analysis
Selection of Synthesis Candidates (Top-N)
Design of Small Focused Libraries
Assay Design Constraints Feedback to Models
Closed-loop DMTA Cycle Integration
Model Governance & Reproducibility
Experiment Tracking for Generative Models
Model Versioning & Dataset Versioning
Bias & Failure Modes in Molecule Generation
Mode Collapse Detection Concepts
Adversarial Examples & Robustness Concepts
Explainability for Generated Molecules Concepts
Substructure Attribution to Properties
Human-in-the-loop Editing Workflows
MedChem Review Checklists for AI Designs
Ethical Considerations & Dual-use Awareness (High-level)
Secure Handling of Sensitive Targets/Programs
Deployment: Web App for De Novo Design Concepts
Compute Efficiency & Model Distillation Concepts
Inference at Scale & Candidate Generation
End-to-end De Novo Molecule Generation Capstone

Note: Interns get complete handson exposure to all steps in the allocated methodology.
For more details, please visit: NTHRYS Internship Program Structure

Application Form

Name

Email ID

Mobile Number

Whatsapp Number
(Our Team will initiate whatsapp contact after this form submission.)

Field of Interest:

Mode of Internship:

Duration:

Internship Type:

Yes, all the above info is accurate

Duration	Academic Mode	Technical Mode	Research Mode
Ai De Novo Molecule Generation Internship Fee Structures
5 Days	Rs 13750	Rs 22000	Rs 33000
10 Days	Rs 16500	Rs 24750	Rs 35750
15 Days	Rs 18150	Rs 26400	Rs 44000
20 Days	Rs 24750	Rs 33000	Rs 55000
30 Days	Rs 27500	Rs 38500	Rs 71500
45 Days	Rs 33000	Rs 44000	Rs 82500
2 Months	Rs 38500	Rs 49500	Rs 99000
3 Months	Rs 44000	Rs 82500	Rs 126500
4 Months	Rs 66000	Rs 104500	Rs 154000
5 Months	Rs 82500	Rs 115500	Rs 181500
6 Months	Rs 99000	Rs 132000	Rs 198000
7 Months	Rs 104500	Rs 148500	Rs 236500
8 Months	Rs 115500	Rs 165000	Rs 264000
9 Months	Rs 132000	Rs 192500	Rs 302500
10 Months	Rs 159500	Rs 220000	Rs 357500
11 Months	Rs 176000	Rs 247500	Rs 412500
1 Year	Rs 209000	Rs 275000	Rs 522500
18% additional GST on all fee structures.
Installment options are available for all durations.
NTHRYS Students

Deliverables	Academic Mode	Technical Mode	Research Mode
Certification	✓	✓	✓
Hands-On Practical Exposure	✓	✓	✓
Thesis	✓	✘	✓
PowerPoint Assistance	✓	✓	✓
Protocol Repetitions	✘	✓	✓
Publication Coauthorships	✘	✘	3 Months Duration onwards
References	✘	✓	✓
Recommendations	✘	✘	✓
Experience Letters	✘	✘	6 Months Duration Onwards
Placement Assistance	✘	✘	6 Months Duration Onwards
Placement Guarantee	✘	✘	1 Year Duration

Modes Available: Offline and Online / Virtual

Offline Locations

Offline Timetable

^{3 - 5 Hours per day | 4 Days Practicals / week | 1 Day Reporting}

Weekly Schedule

Tuesday to Friday: Practical Sessions
Saturday: Documentation Day
Sunday & Monday: Weekend Holidays

Lab Working Hours

9:30 AM to 5:30 PM

Students/Scholars are assigned 3 to 5 hours/day based on their protocols.

Online Mode Workflow

2 to 4 hours per day as per discussed with NTHRYS Management before booking the slot.

All activities (Online / Virtual and Offline) are managed through the NTHRYS Project Dashboard System — a web portal designed exclusively to facilitate, guide, and track your progress throughout each phase.

Phase 1: Topic / Title Finalization

Guided assistance in selecting and refining your research topic or project title within the dashboard interface.

Phase 2: Research Methodology Finalization

Step-by-step guidance in defining objectives, research questions, and methodology using interactive templates and mentor feedback on the dashboard.

Phase 3: Software, Tools, and Statistical Approaches

Installation assistance, tool demonstrations, and access to recommended software provided via the dashboard with mentor instructions and documentation.

Phase 4: Task Execution

Students/scholars execute research tasks on their own systems while mentors monitor and guide progress through the dashboard system.

Phase 5: Results Analysis

Data analysis, results review, and interactive discussions are facilitated through dedicated dashboard modules ensuring research integrity.

Phase 6: Documentation

Proper documentation of results, methodology, and conclusions using dashboard templates, ensuring consistency and completeness.

No Video Calls, No Theory Classes: All learning is task-based, with hands-on execution by students/scholars under the guidance of mentors using the NTHRYS Project Dashboard System.

Click Here to know schedule, offline locations, calendar, modes of operation etc.,

Important Note

Note 1: Candidates may select any one of the focused areas listed for their internship.
Note 2: Fundamental concepts are provided as guidance for candidates who require them; however, candidates may choose to bypass these sections if desired.
Note 3: All candidates will gain practical, hands-on experience with every step outlined in the provided methodology.
Note 4: Comprehensive placement assistance and career guidance will be available to all candidates during and after the internship.
Note 5: We understand that many students may lack basic practical exposure due to shortcomings in their college education. This is not the fault of the students but rather a failure of the institutions and their staff. At NTHRYS, our staff excel at training every student from the ground up, ensuring they gain the necessary skills and experience.