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Method and system for differential drug discovery

A drug and differential technology, applied in the field of differential drug discovery and systems, can solve problems such as the difficulty of designing small molecule drugs

Pending Publication Date: 2020-09-18
CYCLICA INC
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, designing small molecule drugs capable of simultaneously binding multiple targets is difficult due to various complications

Method used

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  • Method and system for differential drug discovery
  • Method and system for differential drug discovery
  • Method and system for differential drug discovery

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Embodiment Construction

[0016] Specific embodiments disclosed herein will now be described in detail with reference to the accompanying drawings. For consistency, the same elements in the various figures may be denoted by the same reference numerals and / or the same names.

[0017] The following detailed description is merely exemplary in nature and is not intended to limit the embodiments disclosed herein or the application and uses of the embodiments disclosed herein. Furthermore, there is no intention to be bound by any expressed or implied theory presented in the preceding technical field, background, brief summary or the following detailed description.

[0018] In the following detailed description of some embodiments disclosed herein, numerous specific details are set forth in order to provide a more thorough understanding of the various embodiments disclosed herein. It will be apparent, however, to one of ordinary skill in the art that the embodiments may be practiced without these specific de...

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Abstract

A method for differential drug discovery involves obtaining a receptor panel. The receptor panel specifies a multitude of targets and a multitude of anti- targets. The method further involves obtaining a small molecule compound (SMC) seed model and derivatizing a first multitude of candidate SMCs from the SMC seed model. For each of the candidate SMCs in the first multitude of candidate SMCs, first desired interactions between the candidate SMC and each of the multitude of targets are simulated. Further, for each of the candidate SMCs in the first multitude of candidate SMCs, first undesired interactions between the candidate SMC and each of the multitude of anti-targets are simulated. The method also involves obtaining a first SMC interaction score for each of the candidate SMCs in the first multitude of candidate SMCs based on the first desired interactions and based on the first undesired interactions, and based on the first SMC interaction score, determining whether at least a minimum score for a drug is reached.

Description

[0001] Cross References to Related Applications [0002] This application claims priority under 35 U.S.C. §119(e) to U.S. Provisional Application No. 62 / 590,141, filed November 22, 2017, which has at least one of the same inventors as this application and is entitled "Methods and systems for differential drug discovery". US Provisional Application No. 62 / 590,141 is incorporated herein by reference. Background technique [0003] Many diseases have a complex biopathology involving several pathways. Small molecule drugs are traditionally designed against a single protein target but with multiple off-target protein interactions (i.e., polypharmacology). The average small molecule compound (SMC) is thought to bind 30-300 different proteins in an organism. Typically, drug molecules are only intended to bind one of them, the target. Others are unintended off-target interactions, which may be favorable or unfavorable, and can occur in homologous or non-homologous proteins. In the...

Claims

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Application Information

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IPC IPC(8): G16B35/20G16B5/00
CPCG16B15/30G16B40/20G16B20/00G16C20/50G06N20/00G16C20/10G06N5/02G16B5/00G16C20/30
Inventor S·S·麦金农V·沙哈尼A·温德穆特L·莫雷尼斯A·布里尔顿N·库吉
Owner CYCLICA INC
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