{"id":74284,"date":"2023-09-25T10:23:27","date_gmt":"2023-09-25T10:23:27","guid":{"rendered":"https:\/\/sossogroup.uk\/?p=74284"},"modified":"2023-09-26T08:29:46","modified_gmt":"2023-09-26T08:29:46","slug":"paper_accepted_jcp_0623-2","status":"publish","type":"post","link":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/","title":{"rendered":"Paper accepted | Journal of Chemical Physics"},"content":{"rendered":"

[vc_row][vc_column column_width_percent=”100″ gutter_size=”3″ overlay_alpha=”50″ shift_x=”0″ shift_y=”0″ shift_y_down=”0″ z_index=”0″ medium_width=”0″ mobile_width=”0″ uncode_shortcode_id=”187116″][vc_column_text uncode_shortcode_id=”192821″]<\/p>\n

\n
\n
\n
\n
\n
\n
\n
\n
\n

Combining machine learning and molecular simulations to predict the stability of amorphous drugs<\/h3>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n
\n
\n
\n
\n
\n
\n

This work leverages the outcomes of molecular dynamics simulations to build bespoke descriptors that can inform machine learning models aimed at predicting the solubility of amorphous drugs. The latter are attracting an ever-growing interest from the pharmaceutical industry, as they are more soluble (and thus more bioavailable) than their crystalline counterparts. However, they also tend to crystallise \u2013 whether in a day or a year, it is very hard to tell. Machine learning can help in making predictions with respect to the tendency of amorphous drugs to re-crystallise, but up to now we have been using the traditional “one-molecule-in-vacuum” approach, where molecular descriptors re: the molecular species in isolations are used. Here, we generated models of amorphous glasses for each datapoint available (more than 150 glasses!), which allowed us to access dynamical and structural properties that really improved the accuracy and the reliability of our models. This paper has been published in JCP as part of the Special Collection: “Machine Learning Hits Molecular Simulations”, and it has also been selected as a Featured Article by the editors.\u00a0Have a look at the paper online<\/a> or grab a pdf here<\/a>.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n

[\/vc_column_text][\/vc_column][\/vc_row]<\/p>\n<\/div>","protected":false},"excerpt":{"rendered":"

\n
\n
\n
\n
\n
\n
\n
\n
\n

Combining machine learning and molecular simulations to predict the stability of amorphous drugs<\/h3>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n
\n
\n
\n
\n
\n
\n

This work leverages the outcomes of molecular dynamics simulations to build bespoke descriptors that can inform machine learning models aimed at predicting the solubility of amorphous drugs. The latter are attracting an ever-growing interest from the pharmaceutical industry, as they are more soluble (and thus more bioavailable) than their crystalline counterparts. However, they also tend to crystallise \u2013 whether in a day or a year, it is very hard to tell. Machine learning can help in making predictions with respect to the tendency of amorphous drugs to re-crystallise, but up to now we have been using the traditional “one-molecule-in-vacuum” approach, where molecular descriptors re: the molecular species in isolations are used. Here, we generated models of amorphous glasses for each datapoint available (more than 150 glasses!), which allowed us to access dynamical and structural properties that really improved the accuracy and the reliability of our models. This paper has been published in JCP as part of the Special Collection: “Machine Learning Hits Molecular Simulations”, and it has also been selected as a Featured Article by the editors.\u00a0Have a look at the paper online<\/a> or grab a pdf here<\/a>.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n","protected":false},"author":13,"featured_media":74286,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[136],"tags":[],"acf":[],"yoast_head":"\nPaper accepted | Journal of Chemical Physics - Sosso Group<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Paper accepted | Journal of Chemical Physics - Sosso Group\" \/>\n<meta property=\"og:description\" content=\"Combining machine learning and molecular simulations to predict the stability of amorphous drugs This work leverages the outcomes of molecular dynamics simulations to build bespoke descriptors that can inform machine learning models aimed at predicting the solubility of amorphous drugs. The latter are attracting an ever-growing interest from the pharmaceutical industry, as they are more soluble (and thus more bioavailable) than their crystalline counterparts. However, they also tend to crystallise \u2013 whether in a day or a year, it is very hard to tell. Machine learning can help in making predictions with respect to the tendency of amorphous drugs to re-crystallise, but up to now we have been using the traditional "one-molecule-in-vacuum" approach, where molecular descriptors re: the molecular species in isolations are used. Here, we generated models of amorphous glasses for each datapoint available (more than 150 glasses!), which allowed us to access dynamical and structural properties that really improved the accuracy and the reliability of our models. This paper has been published in JCP as part of the Special Collection: "Machine Learning Hits Molecular Simulations", and it has also been selected as a Featured Article by the editors.\u00a0Have a look at the paper online or grab a pdf here.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\" \/>\n<meta property=\"og:site_name\" content=\"Sosso Group\" \/>\n<meta property=\"article:published_time\" content=\"2023-09-25T10:23:27+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2023-09-26T08:29:46+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg\" \/>\n\t<meta property=\"og:image:width\" content=\"1200\" \/>\n\t<meta property=\"og:image:height\" content=\"1160\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"Katarina Blow\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:creator\" content=\"@sossogroup\" \/>\n<meta name=\"twitter:site\" content=\"@sossogroup\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Katarina Blow\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\"},\"author\":{\"name\":\"Katarina Blow\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6\"},\"headline\":\"Paper accepted | Journal of Chemical Physics\",\"datePublished\":\"2023-09-25T10:23:27+00:00\",\"dateModified\":\"2023-09-26T08:29:46+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\"},\"wordCount\":246,\"publisher\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\"},\"image\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg\",\"articleSection\":[\"News\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\",\"url\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\",\"name\":\"Paper accepted | Journal of Chemical Physics - Sosso Group\",\"isPartOf\":{\"@id\":\"https:\/\/sossogroup.uk\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage\"},\"image\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg\",\"datePublished\":\"2023-09-25T10:23:27+00:00\",\"dateModified\":\"2023-09-26T08:29:46+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg\",\"width\":1200,\"height\":1160},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/sossogroup.uk\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Paper accepted | Journal of Chemical Physics\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/sossogroup.uk\/#website\",\"url\":\"https:\/\/sossogroup.uk\/\",\"name\":\"Sosso Group\",\"description\":\"Molecular Simulations of Disordered Systems and Phase Transitions\",\"publisher\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/sossogroup.uk\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-US\"},{\"@type\":[\"Person\",\"Organization\"],\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\",\"name\":\"Dr Gabriele C. Sosso\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"width\":2048,\"height\":1367,\"caption\":\"Dr Gabriele C. Sosso\"},\"logo\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\"},\"description\":\"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. And, in reverse order of importance: Avid Cyclist Massive Tolkien fan Husband & Father of Two\",\"sameAs\":[\"https:\/\/sossogroup.uk\",\"https:\/\/x.com\/https:\/\/twitter.com\/sossogroup\"]},{\"@type\":\"Person\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6\",\"name\":\"Katarina Blow\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g\",\"contentUrl\":\"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g\",\"caption\":\"Katarina Blow\"},\"url\":\"https:\/\/sossogroup.uk\/author\/k_blow\/\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Paper accepted | Journal of Chemical Physics - Sosso Group","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/","og_locale":"en_US","og_type":"article","og_title":"Paper accepted | Journal of Chemical Physics - Sosso Group","og_description":"Combining machine learning and molecular simulations to predict the stability of amorphous drugs This work leverages the outcomes of molecular dynamics simulations to build bespoke descriptors that can inform machine learning models aimed at predicting the solubility of amorphous drugs. The latter are attracting an ever-growing interest from the pharmaceutical industry, as they are more soluble (and thus more bioavailable) than their crystalline counterparts. However, they also tend to crystallise \u2013 whether in a day or a year, it is very hard to tell. Machine learning can help in making predictions with respect to the tendency of amorphous drugs to re-crystallise, but up to now we have been using the traditional \"one-molecule-in-vacuum\" approach, where molecular descriptors re: the molecular species in isolations are used. Here, we generated models of amorphous glasses for each datapoint available (more than 150 glasses!), which allowed us to access dynamical and structural properties that really improved the accuracy and the reliability of our models. This paper has been published in JCP as part of the Special Collection: \"Machine Learning Hits Molecular Simulations\", and it has also been selected as a Featured Article by the editors.\u00a0Have a look at the paper online or grab a pdf here.","og_url":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/","og_site_name":"Sosso Group","article_published_time":"2023-09-25T10:23:27+00:00","article_modified_time":"2023-09-26T08:29:46+00:00","og_image":[{"width":1200,"height":1160,"url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg","type":"image\/jpeg"}],"author":"Katarina Blow","twitter_card":"summary_large_image","twitter_creator":"@sossogroup","twitter_site":"@sossogroup","twitter_misc":{"Written by":"Katarina Blow","Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"Article","@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#article","isPartOf":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/"},"author":{"name":"Katarina Blow","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6"},"headline":"Paper accepted | Journal of Chemical Physics","datePublished":"2023-09-25T10:23:27+00:00","dateModified":"2023-09-26T08:29:46+00:00","mainEntityOfPage":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/"},"wordCount":246,"publisher":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff"},"image":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage"},"thumbnailUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg","articleSection":["News"],"inLanguage":"en-US"},{"@type":"WebPage","@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/","url":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/","name":"Paper accepted | Journal of Chemical Physics - Sosso Group","isPartOf":{"@id":"https:\/\/sossogroup.uk\/#website"},"primaryImageOfPage":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage"},"image":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage"},"thumbnailUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg","datePublished":"2023-09-25T10:23:27+00:00","dateModified":"2023-09-26T08:29:46+00:00","breadcrumb":{"@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/"]}]},{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#primaryimage","url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg","contentUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/09\/F0WQmwHWYAEb0yy.jpeg","width":1200,"height":1160},{"@type":"BreadcrumbList","@id":"https:\/\/sossogroup.uk\/paper_accepted_jcp_0623-2\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/sossogroup.uk\/"},{"@type":"ListItem","position":2,"name":"Paper accepted | Journal of Chemical Physics"}]},{"@type":"WebSite","@id":"https:\/\/sossogroup.uk\/#website","url":"https:\/\/sossogroup.uk\/","name":"Sosso Group","description":"Molecular Simulations of Disordered Systems and Phase Transitions","publisher":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff"},"potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/sossogroup.uk\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"en-US"},{"@type":["Person","Organization"],"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff","name":"Dr Gabriele C. Sosso","image":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/","url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","contentUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","width":2048,"height":1367,"caption":"Dr Gabriele C. Sosso"},"logo":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/"},"description":"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. And, in reverse order of importance: Avid Cyclist Massive Tolkien fan Husband & Father of Two","sameAs":["https:\/\/sossogroup.uk","https:\/\/x.com\/https:\/\/twitter.com\/sossogroup"]},{"@type":"Person","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/679d53be98760511eedab956b88fb9f6","name":"Katarina Blow","image":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/","url":"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g","contentUrl":"https:\/\/secure.gravatar.com\/avatar\/a5223fce3a34d3487028e50877de308f?s=96&d=mm&r=g","caption":"Katarina Blow"},"url":"https:\/\/sossogroup.uk\/author\/k_blow\/"}]}},"_links":{"self":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/posts\/74284"}],"collection":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/users\/13"}],"replies":[{"embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/comments?post=74284"}],"version-history":[{"count":1,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/posts\/74284\/revisions"}],"predecessor-version":[{"id":74290,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/posts\/74284\/revisions\/74290"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/media\/74286"}],"wp:attachment":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/media?parent=74284"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/categories?post=74284"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/tags?post=74284"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}