{"id":6675,"date":"2024-04-09T03:42:43","date_gmt":"2024-04-09T03:42:43","guid":{"rendered":"https:\/\/staging5.iclickwebdesign.sg\/nscc\/?post_type=portfolio&#038;p=6675"},"modified":"2024-07-11T03:10:07","modified_gmt":"2024-07-11T03:10:07","slug":"using-machine-learning-to-identify-and-improve-protein-ligand-binding-affinity-predictions","status":"publish","type":"portfolio","link":"https:\/\/www-7171.nscc.sg\/portfolio\/item\/using-machine-learning-to-identify-and-improve-protein-ligand-binding-affinity-predictions\/","title":{"rendered":"Using Machine Learning to identify and improve protein-ligand binding affinity predictions"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"6675\" class=\"elementor elementor-6675\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-7b26fe3 elementor-section-full_width elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"7b26fe3\" data-element_type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t\t<div class=\"elementor-background-overlay\"><\/div>\n\t\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-no\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-4f9a388\" data-id=\"4f9a388\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-25a0762 elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"25a0762\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-inner-column elementor-element elementor-element-8330e1d\" data-id=\"8330e1d\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-bcc98e3 elementor-widget elementor-widget-itsulu-intro\" data-id=\"bcc98e3\" data-element_type=\"widget\" data-widget_type=\"itsulu-intro.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\n\t\t<!-- banner -->\n\t\t<div class=\"mil-banner-sm\">\n\t\t\t\t\t\t<div class=\"mil-banner-content\">\n\t\t\t\t\t\t\t\t<div class=\"mil-breadcrumbs mil-mb-30 mil-light\">\n\t\t\t\t\t<ul><li><a href=\"https:\/\/www-7171.nscc.sg\" title=\"NSCC\"><span>NSCC Singapore<\/span><\/a><\/li><li class=\"current\"><span><\/span><\/li><\/ul>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<h1 class=\"mil-h2 mil-uppercase mil-light\">\n\t\t\t\t\t<span >\n\t\t\t\t\t\tUsing Machine Learning to identify and improve protein-ligand binding affinity predictions\t\t\t\t\t<\/span>\n\t\t\t\t<\/h1>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-suptitle mil-accent mil-light\">\n\t\t\t\t\t<span >\n\t\t\t\t\t\tResearchers from NTU are utilising NSCC\u2019s supercomputing resources to improve the performance of learning models in molecular data analysis.\t\t\t\t\t<\/span>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t<!-- banner end -->\n\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-daf0b91 elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"daf0b91\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-c4a8aa7\" data-id=\"c4a8aa7\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-61161cf elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"61161cf\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-no\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-inner-column elementor-element elementor-element-6d913d9\" data-id=\"6d913d9\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-25fcf2d elementor-widget elementor-widget-text-editor\" data-id=\"25fcf2d\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.22.0 - 26-06-2024 *\/\n.elementor-widget-text-editor.elementor-drop-cap-view-stacked .elementor-drop-cap{background-color:#69727d;color:#fff}.elementor-widget-text-editor.elementor-drop-cap-view-framed .elementor-drop-cap{color:#69727d;border:3px solid;background-color:transparent}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap{margin-top:8px}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap-letter{width:1em;height:1em}.elementor-widget-text-editor .elementor-drop-cap{float:left;text-align:center;line-height:1;font-size:50px}.elementor-widget-text-editor .elementor-drop-cap-letter{display:inline-block}<\/style>\t\t\t\t<p>AI is expected to play an increasingly important role in the years to come, especially in biological studies. As a major part of AI, neural networks cannot achieve such success without the support of enormous data.<\/p><p>\u00a0<\/p><p>The huge advancements in biological sciences and technologies has led to the accumulation of unprecedented amounts of biomolecular data. For example, in a protein data bank, there are about 150,000 three-dimensional biomolecular structures (Berman, Westbrook et al. 2000). There is an abundance of available biological structures, data analysis methods and models, including data mining, manifold learning and graph or network models. Leveraging the data, topological data analysis (TDA), for example, can potentially provide great promise in the big data era and have become increasingly popular in bioinformatics and computational biology in the past two decades.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-d8864e9 elementor-widget elementor-widget-text-editor\" data-id=\"d8864e9\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><img fetchpriority=\"high\" decoding=\"async\" class=\"wp-image-6677 size-full alignleft\" src=\"https:\/\/ncss.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244.png\" alt=\"\" width=\"482\" height=\"502\" srcset=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244.png 482w, https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244-288x300.png 288w, https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244-96x100.png 96w, https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244-200x208.png 200w, https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Screenshot-2021-05-17-112244-400x417.png 400w\" sizes=\"(max-width: 482px) 100vw, 482px\" \/><\/p><p>Data-driven learning models are among the most important and rapidly evolving areas in chemoinformatics and bioinformatics. Featurization, or feature engineering, is key to the performance of machine learning models in material, chemical, and biological systems. As such, a group of researchers at the\u00a0<a href=\"https:\/\/www.ntu.edu.sg\/spms\" target=\"_blank\" rel=\"noopener\">School of Physical and Mathematical Sciences at Nanyang Technological University Singapore<\/a>\u00a0are using high performance computing to develop a new molecular representation framework, known as persistent spectral (PerSpect), and PerSpect based machine learning (PerSpect ML) for protein-ligand binding affinity prediction. The proposed PerSpect theory provides a powerful feature engineering framework. PerSpect ML models demonstrate great potential to significantly improve the performance of learning models in molecular data analysis.<\/p><p>\u00a0<\/p><p>High performance computing plays a pivotal role in the team\u2019s daily work. The project needs to process large databases which contains thousands of entries, the databases needs to be divided into several pieces and parallel computing has to be employed to treat each part. Additionally, some algorithms are time\/memory-consuming and computing resources with multiple cores and large memory are needed to run them.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-e1f7764 elementor-section-content-middle elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"e1f7764\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-c2d9e62\" data-id=\"c2d9e62\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-adc66de elementor-widget elementor-widget-text-editor\" data-id=\"adc66de\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p>To find out more about how NSCC\u2019s HPC resources can help you, please contact\u00a0<a class=\"mil-accent\" href=\"mailto:e-news@nscc.sg\">e-news@nscc.sg<\/a>.<\/p><p>\u00a0<\/p><section class=\"case-studies-info\"><p style=\"text-align: left;\">NSCC NewsBytes <a class=\"mil-accent\" href=\"https:\/\/www.nscc.sg\/wp-content\/uploads\/2021\/05\/NewsBytesFULL-May-2021-issueFinal.pdf\">May 2021<\/a><\/p><\/section>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2228a96 elementor-widget elementor-widget-itsulu-button\" data-id=\"2228a96\" data-element_type=\"widget\" data-widget_type=\"itsulu-button.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\n\t\t\t\t<!-- Button -->\n\t\t<a class=\"mil-link\" href=\"\/nscc\/case-studies\/\">\n\t\t\t\t\t\t<span >\n\t\t\t\tBack To Case Studies\t\t\t<\/span>\n\t\t\t<i class=\"fas fa-arrow-right\"><\/i>\t\t\t    \t<\/a>\n\t\t\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-e7f64ca elementor-widget elementor-widget-spacer\" data-id=\"e7f64ca\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.22.0 - 26-06-2024 *\/\n.elementor-column .elementor-spacer-inner{height:var(--spacer-size)}.e-con{--container-widget-width:100%}.e-con-inner>.elementor-widget-spacer,.e-con>.elementor-widget-spacer{width:var(--container-widget-width,var(--spacer-size));--align-self:var(--container-widget-align-self,initial);--flex-shrink:0}.e-con-inner>.elementor-widget-spacer>.elementor-widget-container,.e-con>.elementor-widget-spacer>.elementor-widget-container{height:100%;width:100%}.e-con-inner>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer,.e-con>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer{height:100%}.e-con-inner>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer>.elementor-spacer-inner,.e-con>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer>.elementor-spacer-inner{height:var(--container-widget-height,var(--spacer-size))}.e-con-inner>.elementor-widget-spacer.elementor-widget-empty,.e-con>.elementor-widget-spacer.elementor-widget-empty{position:relative;min-height:22px;min-width:22px}.e-con-inner>.elementor-widget-spacer.elementor-widget-empty .elementor-widget-empty-icon,.e-con>.elementor-widget-spacer.elementor-widget-empty .elementor-widget-empty-icon{position:absolute;top:0;bottom:0;left:0;right:0;margin:auto;padding:0;width:22px;height:22px}<\/style>\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-c9c0f27 elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"c9c0f27\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-7fd8922\" data-id=\"7fd8922\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-dd6ce82 elementor-section-boxed elementor-section-height-default elementor-section-height-default wpr-particle-no wpr-jarallax-no wpr-parallax-no wpr-sticky-section-no\" data-id=\"dd6ce82\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-inner-column elementor-element elementor-element-2e9c877\" data-id=\"2e9c877\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-d543c4d elementor-widget elementor-widget-heading\" data-id=\"d543c4d\" data-element_type=\"widget\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.22.0 - 26-06-2024 *\/\n.elementor-heading-title{padding:0;margin:0;line-height:1}.elementor-widget-heading .elementor-heading-title[class*=elementor-size-]>a{color:inherit;font-size:inherit;line-height:inherit}.elementor-widget-heading .elementor-heading-title.elementor-size-small{font-size:15px}.elementor-widget-heading .elementor-heading-title.elementor-size-medium{font-size:19px}.elementor-widget-heading .elementor-heading-title.elementor-size-large{font-size:29px}.elementor-widget-heading .elementor-heading-title.elementor-size-xl{font-size:39px}.elementor-widget-heading .elementor-heading-title.elementor-size-xxl{font-size:59px}<\/style><h2 class=\"elementor-heading-title elementor-size-default\"><span class=\"mil-accent\">Other<\/span> Case Studies<\/h2>\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<div class=\"elementor-element elementor-element-f0e21bb elementor-widget elementor-widget-itsulu-portfolio-carousel\" data-id=\"f0e21bb\" data-element_type=\"widget\" data-widget_type=\"itsulu-portfolio-carousel.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\n\t\t\t\t<div class=\"swiper-container mil-events-slider\" data-autoplay=\"6000\">\n\t\t\t<div class=\"mil-adaptive-right\">\n\t\t\t\t<div class=\"mil-slider-nav\">\n\t\t\t\t\t<div class=\"mil-slider-btn-prev mil-events-prev\"><i class=\"fas fa-arrow-left\"><\/i><span class=\"mil-h6\">Prev<\/span><\/div>\n\t\t\t\t\t<div class=\"mil-slider-btn-next mil-events-next\"><span class=\"mil-h6\">Next<\/span><i class=\"fas fa-arrow-right\"><\/i><\/div>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t<div class=\"swiper-wrapper\">\n\t\t\t\t\t\t\t\t\t\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/tracking-down-human-cancer-mutations-using-supercomputers\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/341-x-243.png\" alt=\"Tracking down human cancer mutations using supercomputers\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Health and Biomedical Sciences<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tTracking down human cancer mutations using supercomputers\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>Researchers employ NSCC\u2019s supercomputer to better understand mutational signatures in human cancers and to explore ways to reduce the risk of cancer. Mutagenesis is a major cause&#8230;<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/speeding-up-the-process-of-materials-discovery-and-development-using-hpc\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Material-discovery.png\" alt=\"Speeding up the process of materials discovery and development using HPC\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Advanced Manufacturing and Engineering<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tSpeeding up the process of materials discovery and development using HPC\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>NSCC\u2019s supercomputer helps perform high-throughput computations to accelerate the process of alloy development and to make it more cost effective. Traditional pathways in the&#8230;<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/advancing-drug-discovery-research-using-nscc-hpc-resources\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Drug-discovery.png\" alt=\"Advancing Drug Discovery Research using NSCC HPC resources\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Health and Biomedical Sciences<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tAdvancing Drug Discovery Research using NSCC HPC resources\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>Researchers from Nanyang Technological University (NTU) are applying variational graph encoders as an effective generalist algorithm in computer-aided drug design (CADD)&#8230;.<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/accelerating-electric-vehicles-research-through-hpc\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Newsbytes-June-e1695370209401.png\" alt=\"Accelerating electric vehicles research through HPC\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Advanced Manufacturing and Engineering<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tAccelerating electric vehicles research through HPC\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>Researchers from A*STAR IHPC leverage supercomputing resources to improve the performance of lithium-ion battery technology With the ever-increasing demand in energy storage&#8230;<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/studying-the-potential-effect-of-storm-surges-and-tsunamis-on-coastal-regions-in-the-south-china-sea\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Untitled-design-68.png\" alt=\"Studying the potential effect of storm surges and tsunamis on coastal regions in the South China Sea\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Urban Solutions and Sustainability<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tStudying the potential effect of storm surges and tsunamis on coastal regions in the South China Sea\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>A research team from NUS is harnessing high performance computing to quantify the uncertainty of earthquake characteristics and tropical cyclone storm surges to estimate its&#8230;<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\n\n<div class=\"swiper-slide\">\n\t<a href=\"https:\/\/www-7171.nscc.sg\/portfolio\/item\/monitoring-the-health-of-trees-with-supercomputer-enabled-deep-learning-tools\/\" class=\"mil-card-2\">\n\t\t\t\t<div class=\"mil-cover-frame\">\n\t\t\t<img decoding=\"async\" src=\"https:\/\/www-7171.nscc.sg\/wp-content\/uploads\/2024\/04\/Untitled-design-21.png\" alt=\"Monitoring the health of trees with supercomputer-enabled deep learning tools\" \/>\n\t\t<\/div>\n\t\t\t\t<div class=\"mil-description\">\n\t\t\t<div class=\"mil-card-title\">\n\t\t\t\t\t\t\t\t<div class=\"mil-h6 mil-accent mil-mb-10\">\n\t\t\t\t\t<span>Urban Solutions and Sustainability<\/span>\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\t\t\t\t<div class=\"mil-h4 mil-mb-15\">\n\t\t\t\t\tMonitoring the health of trees with supercomputer-enabled deep learning tools\t\t\t\t<\/div>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<div class=\"mil-card-text\">\n\t\t\t\t<div>\n\t\t\t\t\t<p>Researchers from NTU leverage high-performance computing to develop tools to assess tree health in order to prevent tree falls. For Singapore\u2019s thriving, lush greenery, the&#8230;<\/p>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t<\/a>\n<\/div>\n\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"featured_media":11956,"menu_order":0,"template":"template-elementor-default.php","meta":{"_acf_changed":false,"_links_to":"","_links_to_target":""},"portfolio_categories":[21],"class_list":["post-6675","portfolio","type-portfolio","status-publish","has-post-thumbnail","hentry"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v23.3 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Using Machine Learning to identify and improve protein-ligand binding affinity predictions | NSCC<\/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:\/\/www-7171.nscc.sg\/portfolio\/item\/using-machine-learning-to-identify-and-improve-protein-ligand-binding-affinity-predictions\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Using Machine Learning to identify and improve protein-ligand binding affinity predictions | NSCC\" \/>\n<meta property=\"og:description\" content=\"NSCC Singapore Using Machine Learning to identify and improve protein-ligand binding affinity predictions Researchers from NTU are utilising NSCC\u2019s supercomputing resources to improve the... 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