Chemical universe

Target libraries

DAT

Dopamine transporter
Molecules
DAT
ADHD
Parkinson's
Addiction
Cognitive
TRD

SERT

Serotonin reuptake
Molecules
SERT
MDD
GAD
OCD
PTSD
Panic
PMDD

NET

Norepinephrine reuptake
Molecules
NET
ADHD
Chronic pain
TRD
Fatigue

VMAT1

Monoamine vesicular transport
Molecules
VMAT1
Anxiety
Bipolar
Stress
Neuroendocrine

VMAT2

Monoamine storage
Molecules
VMAT2
Parkinson's
Addiction
Tardive dyskinesia
Tourette's

HDAC1

Histone deacetylation
Molecules
HDAC1
Oncology
DNA repair
Neurodegeneration
Aging

HDAC2

Histone deacetylation
Molecules
HDAC2
Alzheimer's
Rejuvenation
PTSD
Synaptic plasticity

HDAC3

Chromatin remodeling
Molecules
HDAC3
Inflammation
Metabolic
Memory
Pain

HDAC8

Histone deacetylation
Molecules
HDAC8
Rare cancers
Fibrotic
Smooth muscle
Epigenetic

Models

TREAT-1

METANOVA Nova Dashboard
Fine-tuned version of PSICHIC (protein-ligand binding affinity) monoamine transporters
DAT
SERT
NET
See models weights
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TREAT-2

METANOVA Nova Dashboard
Fine-tuned version of PSICHIC (protein-ligand binding affinity) the histone deacetylase family of enzimes
HDAC 1
HDAC 2
HDAC 3
HDAC 8
See models weights
Read Article

BOLTZ-2

MIT & Recursion Pharma
Structure-based molecular docking and co-folding model predicts how small molecules interact with protein targets using 3D structural information for physics-level accuracy.
See models weights
Read Article