Tautomer / Protomer Enumeration & Charge Assignment

QUACPAC offers everything necessary to do charges well. As the chemistry of molecular interactions is a matter of shape and electrostatics, accurate or at least consistent charge representation is critical in drug design. However even the best charge models are of limited value if protonation states are wrong.

QUACPAC provides pKa and tautomer enumeration in order to get correct protonation states. It also offers multiple partial charge models (including MMFF94 [1] and AM1-BCC [2]) that cover a range of speed and quality in order to allow appropriate charging for every end use.

QUACPAC's approach to tautomeric enumeration is to provide multiple tautomeric states rather than one "correct" tautomer. Subsequent downstream processes are then used to identify the appropriate tautomeric form.

Electrostatic potential around a collagenase inhibitor when it is charged using the AM1-BCC and Gasteiger models.
Appropriate charging is critical for accurate calculations and meaningful visualizations.

Graphs comparing the accuracy of the AM1-BCC and Gasteiger charge models for reproducing experimental measurements.

Features

• Protonation state enumeration for pH 2-14
• Tautomer enumeration and canonicalization
• Gasteiger and MMFF94 [1] partial charges at about 1000 molecules per second
• HF/6-31G* quality charges with AM1-BCC [2] at 1 molecule per second for drug-sized molecules

For QUACPAC and All OpenEye Products

• Multiple file format handling: robust reading and specification-compliant writing of: SMILES, SLN, SDF, MOL, MOL2, PDB, FASTA, MOPAC, MacroModel, XYZ, CCP4, XPLOR, and OEBinary.
• Platform independence: support for Linux, Windows, Mac OS X and many flavors of Unix in both 32 and 64 bit.

[1] Halgren, T.A., J. Comp. Chem, 1996, 17, 490; Halgren, T.A., J. Comp. Chem, 1999, 20, 720.
[2] Jaklian, A., Jack, D.B. and Bayly, C., J. Comp. Chem, 2002, 23, 1623.