Back to results
US 2003/0120430 A1Published application
Method for producing chemical libraries enhanced with biologically active molecules
AssigneeIcagen, Inc.
InventorAlbert Michiel van Rhee
Life of this patent
Estimating the term…
Abstract
Methods and compositions for enhancing chemical libraries with biologically active molecules are taught. Relevant physicochemical descriptors that correlate with biological activity are calculated and selected. Database descriptors are identified using the physicochemical descriptors and an electronic database can be formed.
Claims11
A method for creating a system including a database of potential pharmacologically active compounds, the method comprising:
- a) selecting a test set of compounds;
- b) selecting a training set of compounds;
- c) entering training set data into a digital computer, wherein the training set data are derived from a biological assay on the training set of compounds;
- d) forming an analytical model using the training set data;
- e) identifying multiple physicochemical descriptors using the analytical model;
- f) forming a list of database descriptors using the multiple physicochemical descriptors;
- and
- g) forming a database using the database descriptors.
5 more elements
A system for identifying potential ion channel modulators, comprising:
- (a) a database of compounds comprising at least 100 compounds, wherein each of a majority of compounds in the database has at least two of the following:
- 13 Descriptor Minimum Value Maximum Value ALOGP about −2.9883993 about 22.694191 AREA about 119.033295 about 1465.38208 CHI_V_0 about 3.52956867 about 56.6589203 CHI_V_1 about 2.08597088 about 30.841259 CHI_V_3_P about 0.666447163 about 17.2236881 CIC about −5.07E−07 about 4.16992521 DENSITY 0.866187715 about 2.07357904 HBOND_ACCEPTOR 0 about 33 HBOND_DONOR 0 about 10 IC 0 about 4.75322533 JURS_DPSA_1 about −761.11206 about 1031.02574 JURS_DPSA_2 about 335.082857 about 43293.2425 JURS_FNSA_2 about −15.398263 about −0.15195901 JURS_FPSA_1 about 0.007501733 about 0.954774487 JURS_FPSA_2 about 0.108885025 about 24.9772696 JURS_PPSA_1 about 5.79662899 about 1171.20205 JURS_PPSA 2 about 48.234587 about 35587.5795 JURS_RPCG about 0.03070362 about 0.509361103 JURS_RPCS 0 about 64.9197629 JURS_WNSA_1 about 7.08022229 about 721.96901 JURS_WNSA_2 about −10979.018 about −18.472618 JURS_WPSA_1 about 4.47908603 about 1668.72708 JURS_WPSA_2 about 19.7009126 about 50705.1345 KAPPA_2_AM about 1.2857542 about 50.8692741 KAPPA_3 about 0.465303153 about 43.3125 MOLREF about 22.2574978 about 342.342896 MW about 85.1054 about 1177.649 N_AASC 0 about 23 N_AACH 0 about 34 N_SSCH2 0 about 44 PHI about 0.782770455 about 47.1768837 PMI_X about 11.864978 about 3940.55967 S_AAAC about −2.8028517 about 8.6260519 S_AACH about −0.05010021 about 69.9859619 S_AAN 0 about 34.321331 S_AAS 0 about 4.93854427 S_AASC about −63.060787 about 20.1229553 S_DO 0 about 174.688416 S_DSN 0 about 17.4555016 S_DSSC about −13.004069 about 7.28152037 S_SCH3 about −0.39291334 about 48.5699806 S_SCL 0 about 63.2115669 S_SF 0 about 322.221619 S_SI 0 about 4.58445024 S_SOH 0 about 84.8310699 S_SSCH2 about −3.9764662 about 41.2615395 S_SSNH about −0.37780213 about 14.5786743 S_SSSCH about −10.590858 about 10.6487074 S_SSSN about −0.07958579 about 14.3902235 S_TSC 0 SC_3_C 0 SHADOW_NU about 1.03394026 about 7.21577532 SHADOW_XZ about 7.7069402 about 172.657687 SHADOW_YLENGTH about 5.64638053 about 23.1956632 SHADOW_ZLENGTH about 3.40002664 about 13.2808481 WIENER about 26 about 44514 (b) a computer apparatus having access to the database.
Dependencies are inferred from the claim text.