You will get Molecular Docking, PLIP interactions, and ADMET screening
Project details
Benchmark-validated in-silico screening pipeline delivering institutional-standard data portfolios for molecular docking, atom-level PLIP analytics, and predictive ADMET parameters on cloud-compute architectures.
Our workflow is validated against standard baseline metrics (Imatinib-cAbl) for high-precision structural outputs optimized for publication or wet-lab synthesis.
What We Deliver Across Tiers:
• Virtual Screening: Automated molecular docking via AutoDock Vina. Includes binding energy scores (ΔG in kcal/mol), RMSD logs, and prepared poses (.sdf/.pdbqt).
• Interaction Profiles: Intermolecular mapping via PLIP tracking hydrogen bonds, salt bridges, hydrophobic interactions, and high-res contact graphs.
• ADMET Profiling: ML-driven screening evaluating intestinal absorption, blood-brain barrier markers, and toxicity structural alerts.
All assets are delivered as an organized ZIP file containing raw structures, CSV data matrices, and a presentation-ready Combined PDF Analytical Executive Report. Let's discuss your target coordinates today.
Our workflow is validated against standard baseline metrics (Imatinib-cAbl) for high-precision structural outputs optimized for publication or wet-lab synthesis.
What We Deliver Across Tiers:
• Virtual Screening: Automated molecular docking via AutoDock Vina. Includes binding energy scores (ΔG in kcal/mol), RMSD logs, and prepared poses (.sdf/.pdbqt).
• Interaction Profiles: Intermolecular mapping via PLIP tracking hydrogen bonds, salt bridges, hydrophobic interactions, and high-res contact graphs.
• ADMET Profiling: ML-driven screening evaluating intestinal absorption, blood-brain barrier markers, and toxicity structural alerts.
All assets are delivered as an organized ZIP file containing raw structures, CSV data matrices, and a presentation-ready Combined PDF Analytical Executive Report. Let's discuss your target coordinates today.
Machine Learning Tools
NumPy, pandas, Python, Python Scikit-Learn, PyTorch, scikit-learn, SciPy, TensorFlowWhat's included
| Service Tiers |
Starter
$45
|
Standard
$95
|
Advanced
$195
|
|---|---|---|---|
| Delivery Time | 3 days | 4 days | 6 days |
Number of Revisions | 1 | 2 | 3 |
Number of Model Variations | 1 | 1 | 1 |
Number of Scenarios | 1 | 1 | 1 |
Number of Graphs/Charts | 1 | 3 | 5 |
Model Validation/Testing | |||
Model Documentation | |||
Data Source Connectivity | - | - | - |
Source Code | - | - | - |
Frequently asked questions
About Ridhamkumar
Lead AI Engineer | Bioinformatics & Computational Drug Discovery
Junagadh, India - 2:39 am local time
My pipeline is fully validated against standard industry benchmarks (Imatinib/cAbl) and runs entirely on remote cloud-compute architectures, ensuring high-performance execution without local hardware limitations.
🔬 Core Computational Services Offered:
1. High-Precision Molecular Docking: High-throughput virtual screening utilizing AutoDock Vina on remote cloud architectures. I deliver binding affinity scores (ΔG in kcal/mol), RMSD data logs, and perfectly formatted receptor-ligand poses.
2. PLIP Interaction Contact Mapping: Complete atom-level structural contact profiling via the Protein-Ligand Interaction Profiler (PLIP). I deliver dense analytics tracking hydrogen bonds, salt bridges, hydrophobic interactions, and high-resolution contact graphs.
3. Multi-Parametric ADMET Profiling: Comprehensive drug-likeness evaluation and early-stage safety mapping. I screen ligand SMILES strings against absorption filters, blood-brain barrier permeability markers, and strict organ toxicity (LD50) rules.
📦 Standard Project Deliverables Package:
Every completed contract is delivered as a highly organized production-grade file tree (.zip) containing:
• All raw and prepared structure files (.sdf, .pdb, .pdbqt)
• Exhaustive .csv score tables and metric logs
• High-resolution 2D/3D interaction visualization graphs
• A polished, professional Combined PDF Analytical Executive Report ready for your wet-lab team or academic journal submission.
Let’s jump on a brief text chat to review your specific target PDB or FASTA coordinates and initialize our cloud environment.
Steps for completing your project
After purchasing the project, send requirements so Ridhamkumar can start the project.
Delivery time starts when Ridhamkumar receives requirements from you.
Ridhamkumar works on your project following the steps below.
Revisions may occur after the delivery date.
Target Dataset Intake & Structure Verification
We import your target protein and candidate ligands into our structured workspace, performing cleaning, chain extraction, and setting up precise grid coordinates for virtual screening configuration.
Automated In-Silico Execution & Validation
We run high-throughput docking on cloud architecture, parse the top-performing poses through PLIP atom-level interaction mappings, and execute multi-parametric ADMET drug-likeness filters.