دورية أكاديمية
أعرض في EDS

In silico ADME/tox comes of age: twenty years later.

التفاصيل البيبلوغرافية
العنوان: In silico ADME/tox comes of age: twenty years later.
المؤلفون: Ekins S; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Lane TR; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Urbina F; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Puhl AC; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA.
المصدر: Xenobiotica; the fate of foreign compounds in biological systems [Xenobiotica] 2024 Jul; Vol. 54 (7), pp. 352-358. Date of Electronic Publication: 2023 Aug 08.
نوع المنشور: Journal Article; Review
اللغة: English
بيانات الدورية: Publisher: Informa Healthcare Country of Publication: England NLM ID: 1306665 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1366-5928 (Electronic) Linking ISSN: 00498254 NLM ISO Abbreviation: Xenobiotica Subsets: MEDLINE
أسماء مطبوعة: Publication: London : Informa Healthcare
Original Publication: London, Taylor & Francis.
مواضيع طبية MeSH: Computer Simulation*, Humans ; Drug Discovery ; Pharmaceutical Preparations/metabolism ; Models, Biological ; Pharmacokinetics ; Drug-Related Side Effects and Adverse Reactions
مستخلص: In the early 2000s pharmaceutical drug discovery was beginning to use computational approaches for absorption, distribution, metabolism, excretion and toxicity (ADME/Tox, also known as ADMET) prediction. This emphasis on prediction was an effort to reduce the risk of later stage failures from ADME/Tox.Much has been written in the intervening twenty plus years and significant expenditure has occurred in companies developing these in silico capabilities which can be gleaned from publications. It is therefore an appropriate time to briefly reflect on what was proposed then and what the reality is today.20 years ago, we tended to optimise bioactivity and perhaps one ADME/Tox property at a time. Previously pharmaceutical companies needed a whole infrastructure for models - in silico and in vitro experts, IT, champions on a project team, educators and management support. Now we are in the age of generative de novo design where bioactivity and many ADME/Tox properties can be optimised and large language model technologies are available.There are also some challenges such as the focus on very large molecules which may be outside of current ADME/Tox models.We provide an opportunity to look forward with the increasing public data for ADME/Tox as well as expanded types of algorithms available.
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معلومات مُعتمدة: R44 ES031038 United States ES NIEHS NIH HHS; R44 GM122196 United States GM NIGMS NIH HHS
فهرسة مساهمة: Keywords: ADME/Tox; de novo; in silico
المشرفين على المادة: 0 (Pharmaceutical Preparations)
تواريخ الأحداث: Date Created: 20230804 Date Completed: 20240821 Latest Revision: 20240823
رمز التحديث: 20240823
مُعرف محوري في PubMed: PMC10850432
DOI: 10.1080/00498254.2023.2245049
PMID: 37539466
قاعدة البيانات: MEDLINE
الوصف
تدمد:1366-5928
DOI:10.1080/00498254.2023.2245049