MedChem and Organic Chemistry
Paramus ORGANIC
The Paramus.ai Organic Chemistry Solution accelerates discovery through AI-guided retrosynthesis, mechanism prediction, and data-driven design.
from $899 USD*
* named user, per year, terms apply.
Included
The organic/medicinal chemistry package from Paramus contains:
Models
Retrosynthesis & AI Models
AiZynthFinder
AI retrosynthesis: MCTS + neural networks for multi-step route planning
AI retrosynthesis: MCTS + neural networks for multi-step route planning
retrosynthesis MCTS route scoring
PrexSyn
Synthesizability-constrained molecular design (40B+ Enamine REAL)
Synthesizability-constrained molecular design (40B+ Enamine REAL)
generative design synthesizability
AIMNet2
Neural potential for organic/drug-like molecules (14 elements)
Neural potential for organic/drug-like molecules (14 elements)
drug discovery DFT accuracy
MACE-OFF-23
Force field for organic molecules and molecular crystals
Force field for organic molecules and molecular crystals
organic conformers
xTB
Semi-empirical QC for fast geometry optimization and screening
Semi-empirical QC for fast geometry optimization and screening
GFN2-xTB screening
Open Babel
Format conversion, 3D generation, fingerprints for organic molecules
Format conversion, 3D generation, fingerprints for organic molecules
SMILES file conversion
Data
Datasets (Organic / MedChem)
QM9
134k organic molecules: HOMO, LUMO, gaps, dipole, Cv
134k organic molecules: HOMO, LUMO, gaps, dipole, Cv
DFT 134k molecules
QM9S
QM9 + IR, Raman, UV-Vis spectra and tensorial properties
QM9 + IR, Raman, UV-Vis spectra and tensorial properties
spectra deep learning
Anionic Solvation
pKa, solvation free energy for 8k+ ionizable solutes
pKa, solvation free energy for 8k+ ionizable solutes
pKa solvation
COD
Open-access crystal structures for organic/inorganic compounds
Open-access crystal structures for organic/inorganic compounds
crystallography CIF
MSR-ACC/TAE25
76 molecules with CCSD(T)/CBS atomization energies
76 molecules with CCSD(T)/CBS atomization energies
thermochemistry benchmark
Simulation & HPC
Quantum Chemistry & Molecular Dynamics
PSI4
Quantum chemistry: HF, DFT, MP2, CCSD(T), SAPT
Quantum chemistry: HF, DFT, MP2, CCSD(T), SAPT
DFT ab initio
GAMESS
Ab initio quantum chemistry: HF, DFT, MP2, MCSCF, CI
Ab initio quantum chemistry: HF, DFT, MP2, MCSCF, CI
quantum chem multi-ref
NWChem
Scalable QC for HF, DFT, MP2, coupled cluster (MPI)
Scalable QC for HF, DFT, MP2, coupled cluster (MPI)
scalable HPC
ORCA
DFT, TDDFT, multi-reference, spectroscopy for organic molecules
DFT, TDDFT, multi-reference, spectroscopy for organic molecules
DFT spectroscopy
MOPAC
Semi-empirical MO methods (PM7) for fast organic screening
Semi-empirical MO methods (PM7) for fast organic screening
PM7 fast screening
OpenMM
MD toolkit for biomolecules with AMBER/CHARMM
MD toolkit for biomolecules with AMBER/CHARMM
biomolecules CUDA
GROMACS
MD engine for proteins, ligands, solvation
MD engine for proteins, ligands, solvation
MD GPU
AmberTools
Force field parameterization: GAFF, antechamber, tleap
Force field parameterization: GAFF, antechamber, tleap
GAFF parameterization
LigParGen
OPLS-AA ligand parameters for organic molecules
OPLS-AA ligand parameters for organic molecules
OPLS-AA ligands