Read across toxicity predictions with nano-lazar

Read across procedure

Identify relevant fragments (significant correlation with toxicity) +TODO list of fragments, number

Calculate similarities (weighted cosine similarity, correlation coefficients = weights)

Identify neighbors (particles with more than 0.95 similarity)

Calculate prediction (weighted average from neighbors, similarities = weights)

Future development

Validation of predictions

Applicability domain/reliability of predictions

Accuracy improvements: +- additional data +- feature selection +- similarity calculation +- predictions (local regression models)

Usability improvements: +- additional data (extension of applicability domain, additional endpoints and chemistries) +- inclusion of ontologies +- descriptor calculation directly from core and coating chemistries

Read across procedure

Identify relevant fragments (significant correlation with toxicity) -TODO list of fragments, number

Calculate similarities (weighted cosine similarity, correlation coefficients = weights)

Identify neighbors (particles with more than 0.95 similarity)

Calculate prediction (weighted average from neighbors, similarities = weights)

Future development

Validation of predictions

Applicability domain/reliability of predictions

Accuracy improvements: -- additional data -- feature selection -- similarity calculation -- predictions (local regression models)

Usability improvements: -- additional data (extension of applicability domain, additional endpoints and chemistries) -- inclusion of ontologies -- descriptor calculation directly from core and coating chemistries

<\/select><\/div>' + + '<\/div><\/form>'; + if (controlVis == 'hidden') { + var hidden = document.getElementById('navLinks'); + } else { + var hidden = document.getElementById('jumplist'); + } + addClass(hidden,'hideme'); +} + +function fontScale() { // causes layout problems in FireFox that get fixed if browser's Reload is used; same may be true of other Gecko-based browsers + if (!s5mode) return false; + var vScale = 22; // both yield 32 (after rounding) at 1024x768 + var hScale = 32; // perhaps should auto-calculate based on theme's declared value? + if (window.innerHeight) { + var vSize = window.innerHeight; + var hSize = window.innerWidth; + } else if (document.documentElement.clientHeight) { + var vSize = document.documentElement.clientHeight; + var hSize = document.documentElement.clientWidth; + } else if (document.body.clientHeight) { + var vSize = document.body.clientHeight; + var hSize = document.body.clientWidth; + } else { + var vSize = 700; // assuming 1024x768, minus chrome and such + var hSize = 1024; // these do not account for kiosk mode or Opera Show + } + var newSize = Math.min(Math.round(vSize/vScale),Math.round(hSize/hScale)); + fontSize(newSize + 'px'); + if (isGe) { // hack to counter incremental reflow bugs + var obj = document.getElementsByTagName('body')[0]; + obj.style.display = 'none'; + obj.style.display = 'block'; + } +} + +function fontSize(value) { + if (!(s5ss = document.getElementById('s5ss'))) { + if (!isIE) { + document.getElementsByTagName('head')[0].appendChild(s5ss = document.createElement('style')); + s5ss.setAttribute('media','screen, projection'); + s5ss.setAttribute('id','s5ss'); + } else { + document.createStyleSheet(); + document.s5ss = document.styleSheets[document.styleSheets.length - 1]; + } + } + if (!isIE) { + while (s5ss.lastChild) s5ss.removeChild(s5ss.lastChild); + s5ss.appendChild(document.createTextNode('body {font-size: ' + value + ' !important;}')); + } else { + document.s5ss.addRule('body','font-size: ' + value + ' !important;'); + } +} + +function notOperaFix() { + slideCSS = document.getElementById('slideProj').href; + var slides = document.getElementById('slideProj'); + var outline = document.getElementById('outlineStyle'); + slides.setAttribute('media','screen'); + outline.disabled = true; + if (isGe) { + slides.setAttribute('href','null'); // Gecko fix + slides.setAttribute('href',slideCSS); // Gecko fix + } + if (isIE && document.styleSheets && document.styleSheets[0]) { + document.styleSheets[0].addRule('img', 'behavior: url(ui/small-white/iepngfix.htc)'); + document.styleSheets[0].addRule('div', 'behavior: url(ui/small-white/iepngfix.htc)'); + document.styleSheets[0].addRule('.slide', 'behavior: url(ui/small-white/iepngfix.htc)'); + } +} + +function getIncrementals(obj) { + var incrementals = new Array(); + if (!obj) + return incrementals; + var children = obj.childNodes; + for (var i = 0; i < children.length; i++) { + var child = children[i]; + if (hasClass(child, 'incremental')) { + if (child.nodeName == 'OL' || child.nodeName == 'UL') { + removeClass(child, 'incremental'); + for (var j = 0; j < child.childNodes.length; j++) { + if (child.childNodes[j].nodeType == 1) { + addClass(child.childNodes[j], 'incremental'); + } + } + } else { + incrementals[incrementals.length] = child; + removeClass(child,'incremental'); + } + } + if (hasClass(child, 'show-first')) { + if (child.nodeName == 'OL' || child.nodeName == 'UL') { + removeClass(child, 'show-first'); + if (child.childNodes[isGe].nodeType == 1) { + removeClass(child.childNodes[isGe], 'incremental'); + } + } else { + incrementals[incrementals.length] = child; + } + } + incrementals = incrementals.concat(getIncrementals(child)); + } + return incrementals; +} + +function createIncrementals() { + var incrementals = new Array(); + for (var i = 0; i < smax; i++) { + incrementals[i] = getIncrementals(document.getElementById(slideIDs[i])); + } + return incrementals; +} + +function defaultCheck() { + var allMetas = document.getElementsByTagName('meta'); + for (var i = 0; i< allMetas.length; i++) { + if (allMetas[i].name == 'defaultView') { + defaultView = allMetas[i].content; + } + if (allMetas[i].name == 'controlVis') { + controlVis = allMetas[i].content; + } + } +} + +// Key trap fix, new function body for trap() +function trap(e) { + if (!e) { + e = event; + e.which = e.keyCode; + } + try { + modifierKey = e.ctrlKey || e.altKey || e.metaKey; + } + catch(e) { + modifierKey = false; + } + return modifierKey || e.which == 0; +} + +function startup() { + defaultCheck(); + if (!isOp) createControls(); + slideLabel(); + fixLinks(); + externalLinks(); + fontScale(); + if (!isOp) { + notOperaFix(); + incrementals = createIncrementals(); + slideJump(); + if (defaultView == 'outline') { + toggle(); + } + document.onkeyup = keys; + document.onkeypress = trap; + document.onclick = clicker; + } +} + +window.onload = startup; +window.onresize = function(){setTimeout('fontScale()', 50);} -- cgit v1.2.3

Read across toxicity predictions with nano-lazar

Read across toxicity predictions with nano-lazar

Requirements

eNanoMapper data import

eNanoMapper toxicity endpoints

Selected data

Read across procedure

Future development

Webinterface

Source code

Read across toxicity predictions with nano-lazar

Read across toxicity predictions with nano-lazar

Requirements

eNanoMapper data import

eNanoMapper toxicity endpoints

Selected data

Read across procedure

Future development

Webinterface

Source code