Wide range of virtual screening options, spanning the spectrum
of speed vs. accuracy tradeoffs

• 2D/3D QSAR with a large selection of fingerprint options

• Shape-based screening, with or without atom properties

• Ligand-based pharmacophore modeling

• e-Pharmacophore modeling incorporating ligand-receptor interaction energies

• Flexible ligand docking with industry-leading Glide

• SIFt — structure interaction fingerprint analysis

• Induced-fit docking with receptor flexibility

• Covalent docking

• 2D ligand interaction diagrams

Advanced computations to estimate binding affinity and to rank-order compounds

• Embrace post-docking refinement

• Prime MM/GBSA

• Free energy perturbation (FEP) theory

• Linear interaction approximation (LIA)

• QM-polarized ligand docking

Analyses to predict, prepare, refine, and characterize target structure
and binding modes

• Protein crystal structure refinement

• Protein structure analysis and homology modeling

• GPCR and hERG modeling

• Protein binding site identification and analysis

• Multiple binding mode prediction

Complete set of utilities to prepare, analyze, and filter ligand structures and to
create and design ligand libraries

• 2D to 3D structure conversion, with emphasis on bioactive conformers

• Tautomeric state enumeration and analysis

• Ligand interaction diagram

• Commercially-available compound database

• Flexible ligand superposition

• Combinatorial library creation

• Core hopping

• Filter compound libraries based on predicted ADME properties

• R-group analysis

General modeling tools that can be applied across a wide range of chemical systems

• High-performance QM calculations, in gas phase and in solution

• MM/MD simulations, with implicit or explicit solvents

• Small molecule and macromolecular conformational analyses

• Mixed-mode QM/MM calculations for ground state and reactivity studies

Fully supported by state-of-the-art visualization and workflow automation tools

• Unified graphical user interface, Maestro, that serves all computations

• Publication-quality graphics and flexible analysis

• KNIME Extensions and customizable workflows

• Python API