ACD/LogSw GALAS - Revision history

Kirilas: /* Interface */

2013-01-21T14:01:52Z

Interface

← Older revision		Revision as of 14:01, 21 January 2013
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	[[Image:Logsw.png\|center]]		[[Image:Logsw.png\|center]]
	<br />		<br />
	# Quantitative estimate of compound solubility in ~~pure~~ water		# Quantitative estimate of the compound's intrinsic solubility in water
	# Indication of the prediction reliability along with the Reliability Index value		# Indication of the prediction reliability along with the Reliability Index value
	# "Configure" and "Train" buttons provide the means to select the training library for use in calculations and to add new data to that library. The name of the currently selected library is indicated with italic font.		# "Configure" and "Train" buttons provide the means to select the training library for use in calculations and to add new data to that library. The name of the currently selected library is indicated with italic font.
	# Estimated solubility in ~~pure~~ water in Sw (mg/ml) units		# Estimated intrinsic solubility in water in S<sub>0</sub> (mg/ml) units
	# Up to 5 similar structures from the training set with experimental values		# Up to 5 similar structures from the training set with experimental values

Kirilas: /* Overview */

2013-01-21T14:00:55Z

Overview

← Older revision		Revision as of 14:00, 21 January 2013
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	<br />		<br />

	This module predicts solubility (~~LogSw~~, mmol/ml) of a compound in ~~pure~~ water at 25°C using a set of >6,800 compounds.		This module predicts intrinsic solubility (LogS<sub>0</sub>, mmol/ml) of a compound in water at 25°C using a set of >6,800 compounds.

	===Features===		===Features===
	* Calculates a Reliability Index for every prediction		* Calculates a Reliability Index for every prediction
	* Performs a similarity search and displays top 5 most similar structures from the training sets of the ~~models~~		* Performs a similarity search and displays top 5 most similar structures from the training sets of the model
	<br />		<br />

Kristina: /* Interface */

2012-05-29T13:34:02Z

Interface

← Older revision		Revision as of 13:34, 29 May 2012
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	<br />		<br />

	[[Image:~~logsw~~.png\|center]]		[[Image:Logsw.png\|center]]
	<br />		<br />
	# Quantitative estimate of compound solubility in pure water		# Quantitative estimate of compound solubility in pure water

Kristina at 11:37, 28 May 2012

2012-05-28T11:37:37Z

← Older revision		Revision as of 11:37, 28 May 2012
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	* RI >= 0.75 – High Reliability		* RI >= 0.75 – High Reliability
	<br>		<br>


			<div class="mw-collapsible mw-collapsed">

			==Technical information==
			<br />

			<div class="mw-collapsible-content">
			Aqueous solubility module provides the quantitative estimate of the compound’s solubility (Log S<sub>w</sub>, mmol/ml and S<sub>w</sub> mg/ml) in pure water at 25°C using a fragmental GALAS (<b>G</b>lobal, <b>A</b>djusted <b>L</b>ocally <b>A</b>ccording to <b>S</b>imilarity) model. The latter methodology allows the module to provide a quantitative assessment of the quality of each prediction in the form of Reliability Index value.

			'''Training set size:''' 4,764<br>
			'''Internal validation set size:''' 2,043<br>
			'''Main sources of experimental data:'''
			* Reference books:
			** <i>The Merck Index. An Encyclopedia of Chemicals, Drugs, and Biologicals</i>, O'Neil, M.J., Smith, A., Heckelman, P.E., Budavari, S., Eds. 13th Edition, Merck & Co., Inc., Whitehouse Station, NJ, 2001
			** <i>Therapeutic Drugs</i>, Dolery, C., Ed. 2nd Edition, Churchill Livingstone, New York, NY, 1999
			** <i>Clarke's Isolation and Identification of Drugs</i>, Moffat, A.C., Jackson, J.V., Moss, M.S., Widdop, B., Eds. 2nd Edition, The Pharmaceutical Press, London, 1986
			* Various articles from peer-reviewed scientific journals*

			<span style="font-size:8pt">
			<nowiki>*</nowiki> - Articles reporting LogS<sub>w</sub> models by other authors were the predominant type among analyzed literature, meaning that each publication contained larger collections of experimental data (usually in the order of tens or hundreds compounds) compiled from corresponding original experimental articles.
			</span>
			<br>
			====Internal Validation====
			<br>
			{\| cellpadding="2" cellspacing="0" style="border-top:2px solid black; border-bottom:2px solid black"
			\|+ <b>Table 1.</b> ACD/LogS<sub>w</sub> (AB/LogS<sub>w</sub> v2.0) model performance statistics for the various fractions of the internal validation set.
			\|-
			! style="border-bottom:1px solid black; background:#EAEAEA" width="150" \| Subset
			! style="border-bottom:1px solid black; background:#EAEAEA" width="210" \| Coverage of the entire <br> internal validation set (N=2,043)
			! style="border-bottom:1px solid black; background:#EAEAEA" width="100" \| <i>R</i><sup>2</sup>
			! style="border-bottom:1px solid black; background:#EAEAEA" width="100" \| <i>RMSE</i>
			\|-
			\| align="center" height="60" \| <i>RI</i> > 0.3 <br> N = 1,989

			\| align="center" \|
			{\| cellpadding="0" cellspacing="0" style="width:80%; height:40px"
			\| style="color:white; background:#B9CDE5" align="right" width="97.4%" \| <b>97.4% </b> \|\| style="background:#EDF2F9" width="2.6%" \|
			\|}

			\| align="center" \| 0.85 \|\| align="center" \| 0.81
			\|-
			\| align="center" height="60" \| <i>RI</i> > 0.5 <br> N = 1,733

			\| align="center" \|
			{\| cellpadding="0" cellspacing="0" style="width:80%; height:40px"
			\| style="color:white; background:#B9CDE5" align="right" width="84.8%" \| <b>84.8% </b> \|\| style="background:#EDF2F9" width="15.2%" \|
			\|}

			\| align="center" \| 0.87 \|\| align="center" \| 0.75
			\|-
			\| align="center" height="60" \| <i>RI</i> > 0.75 <br> N = 593

			\| align="center" \|
			{\| cellpadding="0" cellspacing="0" style="width:80%; height:40px"
			\| style="color:white; background:#B9CDE5" align="right" width="29.0%" \| <b>29.0% </b> \|\| style="background:#EDF2F9" width="71.0%" \|
			\|}

			\| align="center" \| 0.94 \|\| align="center" \| 0.59
			\|}

			</div>
			</div>

Kristina at 11:28, 28 May 2012

2012-05-28T11:28:44Z

← Older revision		Revision as of 11:28, 28 May 2012
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	~~LogS~~ module ~~simulates the full~~ solubility~~-pH profile. Prediction results are presented~~ in ~~two ways – an easy to navigate and interpret graph and~~ a ~~list~~ of LogS predictions at discrete pH values. Initially this list is populated by the solubility predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.		This module predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds.

	===Features===		===Features===
	* Predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds
	* Calculates a Reliability Index for every prediction		* Calculates a Reliability Index for every prediction
	* Performs a similarity search and displays top 5 most similar structures from the training sets of the models		* Performs a similarity search and displays top 5 most similar structures from the training sets of the models
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	# Quantitative estimate of compound solubility in pure water		# Quantitative estimate of compound solubility in pure water
	# Indication of the prediction reliability along with the Reliability Index value		# Indication of the prediction reliability along with the Reliability Index value
			# "Configure" and "Train" buttons provide the means to select the training library for use in calculations and to add new data to that library. The name of the currently selected library is indicated with italic font.
	# Estimated solubility in pure water in Sw (mg/ml) units		# Estimated solubility in pure water in Sw (mg/ml) units
	~~# Click to see the estimated solubility-pH profile~~
	# Up to 5 similar structures from the training set with experimental values		# Up to 5 similar structures from the training set with experimental values

Kristina: Created page with "==Overview==
LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list ..."

2012-05-28T11:20:17Z

Created page with "==Overview== LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list ..."

New page

==Overview==
 

LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list of LogS predictions at discrete pH values. Initially this list is populated by the solubility predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.

===Features===
* Predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds
* Calculates a Reliability Index for every prediction
* Performs a similarity search and displays top 5 most similar structures from the training sets of the models
 

== Interface ==
 

[[Image:logsw.png|center]]
 
# Quantitative estimate of compound solubility in pure water
# Indication of the prediction reliability along with the Reliability Index value
# Estimated solubility in pure water in Sw (mg/ml) units
# Click to see the estimated solubility-pH profile
# Up to 5 similar structures from the training set with experimental values

'''Note''': Prediction reliability classification according to Reliability Index (RI) values:
* RI < 0.3 – Not Reliable,
* RI in range 0.3-0.5 – Borderline Reliability,
* RI in range 0.5-0.75 – Moderate Reliability,
* RI >= 0.75 – High Reliability