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COMPOUND PROPERTY CALCULATION & REMOVAL OF UNDESIRABLES

FILTER

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.

For more detailed information on FILTER, please click below:

Documentation

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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

References

A New Atom-Additive Method for Calculating Partition Coefficients Wang, R., Ying, F., and Lai, L., J. Chem. Inf. Comput. Sci., 1997, 37, 615.
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties Ertl, P., Rohde, B., and Selzer, P., J. Med. Chem., 2000, 43, 3714.
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Lipinski, C., et al., Adv. Drug Deliv. Rev., 1997, 23, 3.
Prediction of drug absorption using multivariate statistics Egan, W.J., Merz, K.M., Baldwin, J.J., J. Med. Chem., 2000, 43, 3867.
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates Veber, D.F., Johnson, S.R., Cheng, H.Y., Smith, B.R., Ward, K.W., Kipple, K.D., J. Med. Chem., 2002, 45, 2615.
A bioavailability score Martin, Y.C., J. Med. Chem., 2005, 48, 3164.

Resources

Glimpse the Future through News, Events, Webinars and more

News

ROCS X: AI-Enabled Molecular Search Unlocks Trillions

BOSTON, OpenEye miniCUP—Sept. 25, 2025—Cadence Molecular Sciences (OpenEye), a business unit of Cadence (Nasdaq: CDNS), announced today at miniCUP Boston, the launch of ROCS X, an AI-enabled virtual screening solution that allows scientists to conduct 3D searches of trillions of drug-like molecules.

Webinar

Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch

Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch We are continuing our 2025 miniWEBINAR series with our November session led by Chris Neale, Ph.D., who leads the molecular binding affinity solution group at OpenEye, Cadence Molecular Sciences. His expertise and interests include method development for structure-based drug design, cellular signal transduction, and uncertainty quantification. Chris is also an editorial board member at the Biophysical Journal.

Science Brief: Binding Free Energy Redefined: Accurate, Fast, Affordable

Webinar

miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening

News

Conversations at CUP: Geoff Skillman & Charlotte Deane

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