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start [2014/01/01 16:34]
flack [MCULE, the online drug discovery platform]
start [2018/10/03 18:19]
flack [MCULE, the online drug discovery platform]
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 //**DO EARLY PHASE DRUG DISCOVERY LIGHTNING FAST**// //**DO EARLY PHASE DRUG DISCOVERY LIGHTNING FAST**//
  
-{{ :works.png?200}}+{{:how-it-works_1000.png?200 }}
  
 **[[https://​mcule.com/​|Mcule]]** is an integrated [[http://​en.wikipedia.org/​wiki/​Drug_discovery|drug discovery]] platform providing IT infrastructure,​ drug discovery tools, high quality compound database and professional compound delivery. These components are integrated together and can be accessed via a clean and simple web interface. **[[https://​mcule.com/​|Mcule]]** is an integrated [[http://​en.wikipedia.org/​wiki/​Drug_discovery|drug discovery]] platform providing IT infrastructure,​ drug discovery tools, high quality compound database and professional compound delivery. These components are integrated together and can be accessed via a clean and simple web interface.
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 **[[http://​www.youtube.com/​playlist?​list=PL0qbQW3NYyu_KNVUoUCQMNYtpsouU7AuU|Tutorial videos »]]** **[[http://​www.youtube.com/​playlist?​list=PL0qbQW3NYyu_KNVUoUCQMNYtpsouU7AuU|Tutorial videos »]]**
 +
 ====== HIT IDENTIFICATION ====== ====== HIT IDENTIFICATION ======
- +{{ :app.png?65}}
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 You can identify new inhibitors/​modulators of your target (receptor, enzyme, nucleid acid, etc.) by searching the **[[mculedb|Mcule database]]**. In Mcule, you can easily build [[http://​en.wikipedia.org/​wiki/​Virtual_screening|virtual screening]] workflows by putting together molecular modeling tools like LEGO bricks. Virtual screening workflows are a set of filters and calculations. Filters can eliminate compounds that unlikely bind your target or have other unwanted properties and calculations can rank order the best candidates for example by their estimated binding affinity. You can filter the whole Mcule database (over 5 million compounds) with several tools until you select the most promising compounds (10-1000). You can order the best hits by just a few clicks. You can identify new inhibitors/​modulators of your target (receptor, enzyme, nucleid acid, etc.) by searching the **[[mculedb|Mcule database]]**. In Mcule, you can easily build [[http://​en.wikipedia.org/​wiki/​Virtual_screening|virtual screening]] workflows by putting together molecular modeling tools like LEGO bricks. Virtual screening workflows are a set of filters and calculations. Filters can eliminate compounds that unlikely bind your target or have other unwanted properties and calculations can rank order the best candidates for example by their estimated binding affinity. You can filter the whole Mcule database (over 5 million compounds) with several tools until you select the most promising compounds (10-1000). You can order the best hits by just a few clicks.
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 ====== LEAD OPTIMIZATION ====== ====== LEAD OPTIMIZATION ======
  
-{{:​icon_big.png?​65}}+{{ :​icon_big.png?​75}}
  
 Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are binding affinity to the target, selectivity (affinity to off-targets) and [[http://​en.wikipedia.org/​wiki/​ADME|ADMET]] properties. Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are binding affinity to the target, selectivity (affinity to off-targets) and [[http://​en.wikipedia.org/​wiki/​ADME|ADMET]] properties.
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 ====== COMPOUND SOURCING ====== ====== COMPOUND SOURCING ======
  
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 +See our brochure on **[[https://​mcule.s3.amazonaws.com/​Mcule_Compound_Sourcing.pdf|MCULE COMPOUND SOURCING]]**
  
-See our brochure on **[[https://​mcule.s3.amazonaws.com/​Mcule_Compound_Sourcing_Oct2013.pdf|MCULE COMPOUND SOURCING]]**+**[[http://​mcule.s3.amazonaws.com/​Mcule_Compound_Sourcing_User_Guide.pdf|Download our Compound Sourcing User Guide]]**
  
 High quality database, advanced compound selection, automated price optimization and professional delivery service. High quality database, advanced compound selection, automated price optimization and professional delivery service.
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 ====== MCULE DATABASE ====== ====== MCULE DATABASE ======
  
-__**[[http://​mcule.com/​database|DOWNLOAD DATABASE]]**__: The Mcule database can be downloaded in SDF format including Mcule IDs and 2D structures from **[[http://​mcule.com/​database/​|HERE]]**. It can be processed in-house and you can come back with the Mcule IDs of the best hits to place an order **[[http://​mcule.com/​collection/​create/​from-ids/​|HERE]]**.+**[[http://​mcule.com/​database|DOWNLOAD DATABASE]]**:​ The Mcule database can be downloaded in SDF format including Mcule IDs and 2D structures from **[[http://​mcule.com/​database/​|HERE]]**. It can be processed in-house and you can come back with the Mcule IDs of the best hits to place an order **[[http://​mcule.com/​collection/​create/​from-ids/​|HERE]]**.
  
 The Mcule database contains high quality molecule collections. All of them passed our in-house developed registration system: **[[regsys|MAC (Mcule Advanced Curation)]]**. The Mcule database contains high quality molecule collections. All of them passed our in-house developed registration system: **[[regsys|MAC (Mcule Advanced Curation)]]**.
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 After registration,​ all mcule users get immediate access to the [[freepackage|Free package]], which contains a reasonable set of drug discovery tools: simple tools (e.g. [[similaritysearch|Similarity search]]) are provided without limitations,​ while more complex features (e.g. [[dockingvina|Docking (Vina)]]) can be accessed with some limitations. Users can [[subscriptionpackages|subscribe to packages]] that change or eliminate these limits or give access to special tools and collections not available in the [[freepackage|Free package]]. After registration,​ all mcule users get immediate access to the [[freepackage|Free package]], which contains a reasonable set of drug discovery tools: simple tools (e.g. [[similaritysearch|Similarity search]]) are provided without limitations,​ while more complex features (e.g. [[dockingvina|Docking (Vina)]]) can be accessed with some limitations. Users can [[subscriptionpackages|subscribe to packages]] that change or eliminate these limits or give access to special tools and collections not available in the [[freepackage|Free package]].
  
-**[[Freepackage|Free package]]**+**[[Freepackage|Free package ​»]]**
  
-**[[Subscriptionpackages|Subscription packages]]**+**[[Subscriptionpackages|Subscription packages ​»]]**
  
 ====== LIMITS ====== ====== LIMITS ======
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 Mcule users can exploit the practically unlimited computational capacity of cloud technology. Instead of limiting by CPU or other computational resources used, we apply the following limits: Mcule users can exploit the practically unlimited computational capacity of cloud technology. Instead of limiting by CPU or other computational resources used, we apply the following limits:
  
-**[[globallimits|Global limits]]**+**[[globallimits|Global limits ​»]]**
  
-**[[inputlimits|Input molecule limits]]**+**[[inputlimits|Input molecule limits ​»]]**
  
-**[[querylimits|Query molecule limits]]**+**[[querylimits|Query molecule limits ​»]]**
  
 Your usage limits including the number of remaining molecules can be tracked under “User profile / limits”. To check your user profile click on your user name in the upper right corner on the [[https://​mcule.com/​|mcule.com]] website. Your usage limits including the number of remaining molecules can be tracked under “User profile / limits”. To check your user profile click on your user name in the upper right corner on the [[https://​mcule.com/​|mcule.com]] website.
start.txt · Last modified: 2018/10/03 18:19 by flack