Compound Property Calculation & Removal of Undesirables

FILTER is a very fast molecular filtering and selection application. It uses a combination of physical property calculations and functional group knowledge to remove undesirable compounds before they enter experimental or virtual screening.

Undesirable properties may include: toxic functionalities, a high likelihood of binding covalently with the target protein, interfering with the experimental assay, and/or a low probability of oral bioavailability.

Eliminating unwanted molecules before the use of modeling applications will, in turn, substantially increase the positive predictive value of these tools, and significantly reduce their processing time.

Removing undesirable compounds early makes the
downstream processes significantly more efficient—a simple
concept that is too often ignored.

Features

• Uses predefined filter files - text files that can be easily customized
• Filters based upon calculated properties such as: MW, XlogP [1], XlogS, PSA [2], hydrogen bond donor and acceptor count, rotatable bonds, ring size and number, etc.
• Removes or retains molecules based upon pre-defined or user-defined substructures
• Assigns graph-based protonation state for consistency and speed
• Offers ADME filters such as Lipinski [3], Egan [4], Veber [5] and Martin [6]
• Removes compounds with impossible bonding and inappropriate elements
• Generates tab-separated files suitable for import into spreadsheets
• Processes 400 mol/sec

For FILTER 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] Wang, R., Ying, F., and Lai, L., J. Chem. Inf. Comput. Sci., 1997, 37, 615.
[2] Ertl, P., Rohde, B., and Selzer, P., J. Med. Chem., 2000, 43, 3714.
[3] Lipinski, C., et al., Adv. Drug Deliv. Rev., 1997, 23, 3.
[4] Egan, W.J., Merz, K.M., Baldwin, J.J., J. Med. Chem., 2000, 43, 3867.
[5] Veber, D.F., Johnson, S.R., Cheng, H.Y., Smith, B.R., Ward, K.W., Kipple, K.D., J. Med. Chem., 2002, 45, 2615.
[6] Martin, Y.C., J. Med. Chem., 2005, 48, 3164.