I will do machine learning, docking and molecular dynamics

Basic

Machine Learning

Generation of ligand activity data from ChEMBL/PubChem

(max 3 bioassays, max 1K ligands)

Traditional Machine Learning Models (Random Forest, logistic regression, gradient boosting, etc.)

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Standard

Basic +

ADMET +

Molecular Docking

Target selection

3D structure refinement

AutoDock Vina docking (blind docking)

(max 100 ligands)

Binding scores, sorted list

Professional figures (top three hits, docking pose)

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Premium

Standard +

Deep Learning Neural Network +

Binding site prediction

Homology Modeling

Site-specific Molecular Docking

(max 1000 ligands)

2D protein-ligand interactions

Professional figures (top three hits, docking pose, interactions)

+

Molecular Dynamics Simulations (Gromacs)

Three complexes, Two replicates of each

Max 100K atoms (each system)

Input generation, Minimization, NVT equilibration, NPT equilibration, Productions runs

RMSD, RMSF, Radius of Gyrate, H-bond, SASA

Binding Free Energy (MM-PBSA/MM-GBSA)

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Please ask for further details if needed before ordering.