MedChem and Organic Chemistry
Organic chemistry is the foundation of molecular science, shaping pharmaceuticals, agrochemicals, and advanced materials. Advances in drug design, optimization, and ADMET profiling transform how therapies are discovered and delivered.
Progress in reaction design and synthesis strategies drives innovation in health, energy, and sustainable 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