Profiling of Major Protein Families (Kinases,GPCR,NR,Epigenetic,Protease)
Drug Candidate Selection
Virtual Screening
Chemical Libraries and Drug Databases
Lead Optimization
Project Management
Hit Validation
•
Virtual Screening
•
3D Shape Matching
•
Assay Interference
Hit Validation
•
QSAR/QSPR
•
SAR Visualization
•
De Novo Ligand Design
•
Calculate Properties
•
Druglikeness (QED)
•
Protein-Ligand Docking
•
Bioisosteric Replacement
•
Scaffold Hopping
•
ADME/Toxicity
•
Acute Toxicity
•
Off-Target Safety
•
Metabolism
•
CMC
•
Search Chemical Databases
•
PubChem BioAssays/Suppliers/Patents
•
User-Defined Chemistry Spreadsheets
•
Chemical Reagents Inventory
•
Major Family Profiling
•
Ligand-Based Prediction
•
Shape-Based prediction
•
Search Target Databases
Multi
-
Channel Hit
Identification
•
Polypharmacology
•
Drug repurposing
•
Commercial Libraries
•
Open Innovation
Chemical
Libraries
Targets
Candidates
Leads
Validated Hits
Apparent Hits
AI
-
Augmented
Drug Discovery
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