{"id":511,"date":"2024-11-18T06:16:11","date_gmt":"2024-11-18T06:16:11","guid":{"rendered":"https:\/\/jubilantbiosys.com\/new-staging\/?page_id=511"},"modified":"2026-02-22T19:43:26","modified_gmt":"2026-02-22T19:43:26","slug":"chemoinformatics","status":"publish","type":"page","link":"https:\/\/www.jubilantbiosys.com\/new-staging\/chemoinformatics\/","title":{"rendered":"Chemoinformatics"},"content":{"rendered":"\n<div class=\"wp-block-group solutions-details-info-list\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<div class=\"wp-block-group solutions-details-head is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<h2 class=\"wp-block-heading\">Chemoinformatics<\/h2>\n<\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-content mb-3\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<p class=\"wp-block-paragraph\">The chemoinformatics team at Jubilant Biosys is engaged in developing or deploying various CADD protocols for managing and analyzing data during the DMTA cycle, strengthening data-driven decision-making across preclinical discovery and broader <a href=\"https:\/\/www.jubilantbiosys.com\/new-staging\/integrated-drug-discovery-services\/\"><strong>drug development services<\/strong><\/a>. We deploy in-house developed and state-of-the-art tools: KNIME, Datawarrior, CDD vault, Canvas, Cresset, RDKit, etc. for various Chemoinformatics activities. Some of the key activities include:<\/p>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list my-0 is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>Target \/ Hit triage<\/li>\n\n\n\n<li>Databases for Virtual screening<\/li>\n\n\n\n<li>Predictive modelling\n<ul>\n<li>QSAR<\/li>\n<li>AI\/ML<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>Library design<\/li>\n\n\n\n<li>Similarity and diversity analysis<\/li>\n<\/ul>\n<\/div><\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-head is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<h2 class=\"wp-block-heading\">Target \/ Hit triage<\/h2>\n<\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-content mb-3\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<h5>Target Triage<\/h5>\n<p>In-Silico analysis of the Target (Protein) of interest. It includes analysis of target:<\/p>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list my-0 is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>Sequence<\/li>\n\n\n\n<li>Pocket\/s<\/li>\n\n\n\n<li>Inhibitor landscape, etc.<ul><span style=\"color: initial;\"><\/span><\/ul><\/li>\n<\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>3D structures<\/li>\n\n\n\n<li>Ligandability<\/li>\n<\/ul>\n<\/div><\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-content\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<h5>Hit Triage<\/h5>\n<p>In-silico compilation and analysis of screening (In-vitro \/ phenotypic) output including clustering, Phys-chem property space, Ligand efficiency indexes, catalog SAR, and predictive ADME properties to enable decision-making on the selection of Active \/ Hit series by the Project team.<\/p>\n\n\n\n<div class=\"wp-block-group solutions-details-head is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<h2 class=\"wp-block-heading\">Compound Library Design<\/h2>\n<\/div>\n\n\n\n<p class=\"wp-block-paragraph\">The availability of a good quality compound collection and library design expertise is an essential feature for the drug discovery DMTA cycle. At Jubilant Biosys, our expertise includes catering to different aspects of Compound Library Design (CLD) for developing project-specific libraries for screening in relevant biological assays or through Virtual screening. These libraries feature chemotypes enriched with diversity as well as compounds possessing desired properties and functionalities. Our strategic compilation of compound libraries ensures rapid synthesis and expediting Structure-Activity Relationship (SAR) or DMTA cycles across various discovery phases.<\/p>\n\n\n\n<div class=\"wp-block-group solutions-details-head is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<h2 class=\"wp-block-heading\">Approaches to Compound Library Design<\/h2>\n<\/div>\n\n\n\n<p class=\"wp-block-paragraph\">Utilizing different in-silico methods, we design focused arrays of compounds for parallel synthesis. With curated sets of available reagents, we enumerate compounds accessible through current chemistry, subsequently prioritizing compounds for synthesis by deploying various CADD protocols:<\/p>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list my-0 is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>Random\n<ul>\n<li>Single to multi-dimension<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li>Focused: Various aspects of 2D to 3D CADD protocols:\n<ul>\n<li>Structure-based<\/li>\n<li>Ligand-based<\/li>\n<li>Target\/pathway specific<\/li>\n<\/ul><\/li>\n<\/ul>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-tow-col-list-inner\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\">\n<ul class=\"wp-block-list solutions-details-icon-list\">\n<li>Diversity oriented\n<ul>\n<li>Phys-Chem properties<\/li>\n<li>R-group<\/li>\n<\/ul><\/li>\n<\/ul>\n<\/div><\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group solutions-details-head is-nowrap is-layout-flex wp-container-core-group-is-layout-8f761849 wp-block-group-is-layout-flex\">\n<h2 class=\"wp-block-heading\">Databases for Virtual Screening<\/h2>\n<\/div>\n\n\n\n<p class=\"wp-block-paragraph\">At Jubilant Biosys, we have meticulously curated an extensive in-silico lead-like library (commercially purchasable) comprising over 5 million compounds, optimized for high-throughput virtual screening. On-demand databases (REAL \/ Galaxy) could also be considered.<\/p>\n\n\n\n<div class=\"wp-block-group my-0 is-vertical is-layout-flex wp-container-core-group-is-layout-4fc3f8e1 wp-block-group-is-layout-flex\">\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1261\" height=\"1261\" src=\"https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening.png\" alt=\"\" class=\"wp-image-13204\" style=\"width:505px\" srcset=\"https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening.png 1261w, https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening-300x300.png 300w, https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening-1024x1024.png 1024w, https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening-150x150.png 150w, https:\/\/www.jubilantbiosys.com\/new-staging\/wp-content\/uploads\/2025\/01\/Databases-Virtual-Screening-768x768.png 768w\" sizes=\"auto, (max-width: 1261px) 100vw, 1261px\" \/><\/figure>\n<\/div>\n\n\n\n<p class=\"wp-block-paragraph\">We utilize physicochemical property filters, fingerprint clustering, and diversity analysis to curate and enhance our fragment\/lead-like library, elevating its quality for lead discovery.<\/p>\n\n\n\n<div class=\"wp-block-group action-row\"><div class=\"wp-block-group__inner-container is-layout-constrained wp-block-group-is-layout-constrained\"><a href='#' class='action-btn' data-bs-toggle='modal' data-bs-target='#GetInTouchModal' data-bs-direction='right'>Get In Touch <i class='fa-solid fa-caret-right'><\/i><\/a><\/div><\/div>\n<\/div><\/div>\n<\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Chemoinformatics The chemoinformatics team at Jubilant Biosys is engaged in developing or deploying various CADD protocols for managing and analyzing data during the DMTA cycle, strengthening data-driven decision-making across preclinical discovery and broader drug development services. We deploy in-house developed and state-of-the-art tools: KNIME, Datawarrior, CDD vault, Canvas, Cresset, RDKit, etc. for various Chemoinformatics activities. [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"template-solutions-one.php","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-511","page","type-page","status-publish","hentry"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.9 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Chemoinformatics Services | Jubilant Biosys<\/title>\n<meta name=\"description\" content=\"Unlock the power of data with Jubilant Biosys&#039; Chemoinformatics services, using advanced tools for effective decision-making in preclinical discovery.\" \/>\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.jubilantbiosys.com\/chemoinformatics\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" 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