ChemMedChem
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Designing Anticancer Peptides by Constructive Machine LearningAbstract Constructive (generative) machine learning enables the automated generation of novel chemical structures without the need for explicit molecular design rules. This study presents the experimental application of such a deep machine learning model to design membranolytic anticancer peptides (ACPs) de novo. A recurrent neural network with long short‐term memor... ... hiện toàn bộ
ChemMedChem - Tập 13 Số 13 - Trang 1300-1302 - 2018
Chemical Modification of a Synthetic Small Molecule Boosts Its Biological Efficacy against Pluripotency Genes in Mouse FibroblastsAbstract A synthetic transcriptional activator encompassing both sequence‐specific pyrrole–imidazole polyamides (PIPs) and an epigenetic activator (suberoylanilide hydroxamic acid) was recently shown to induce the endogenous expression of core pluripotency genes in mouse embryonic fibroblasts (MEFs). Microarray data analysis suggested Oct‐3/4... hiện toàn bộ
ChemMedChem - Tập 9 Số 10 - Trang 2374-2380 - 2014
Design, Synthesis, and Structure–Activity Relationship Analysis of Thiazolo[3,2‐a]pyrimidine Derivatives with Anti‐inflammatory Activity in Acute Lung InjuryAbstract Acute lung injury (ALI) has a high lethality rate, and interleukin‐6 (IL‐6) and tumor necrosis factor‐α (TNF‐α) contribute most to tissue deterioration in cases of ALI. In this study, we designed and synthesized a new series of thiazolo[3,2‐a ]pyrimidine derivatives based on a previously identified lead compound, and we evaluated t... ... hiện toàn bộ
ChemMedChem - Tập 12 Số 13 - Trang 1022-1032 - 2017
Isoprenoid Biosynthesis Inhibitors Targeting Bacterial Cell GrowthAbstract We synthesized potential inhibitors of farnesyl diphosphate synthase (FPPS), undecaprenyl diphosphate synthase (UPPS), or undecaprenyl diphosphate phosphatase (UPPP), and tested them in bacterial cell growth and enzyme inhibition assays. The most active compounds were found to be bisphosphonates with electron‐withdrawing aryl‐alkyl side chains which inhibit... ... hiện toàn bộ
ChemMedChem - Tập 11 Số 19 - Trang 2205-2215 - 2016
Recent Advances in the Development of Indazole‐based Anticancer AgentsAbstract Cancer is one of the leading causes of human mortality globally; therefore, intensive efforts have been made to seek new active drugs with improved anticancer efficacy. Indazole‐containing derivatives are endowed with a broad range of biological properties, including anti‐inflammatory, antimicrobial, anti‐HIV, antihypertensive, and anticancer activities. In... ... hiện toàn bộ
ChemMedChem - Tập 13 Số 15 - Trang 1490-1507 - 2018
Dự đoán các thuộc tính ADMET Dịch bởi AI Tóm tắt Bài tổng quan này mô tả một số phương pháp và kỹ thuật hiện đang được sử dụng để đưa ra các mô hình in silico nhằm dự đoán các thuộc tính ADMET. Bài báo cũng thảo luận một số yêu cầu cơ bản đối với việc tạo ra các mối quan hệ ADMET có tính toán học có cơ sở thống kê và dự đoán, cũng như một số cạm bẫy và vấn đề đã gặp phải trong các nghiên cứu này. Ý định củ... ... hiện toàn bộ
ChemMedChem - Tập 1 Số 9 - Trang 920-937 - 2006
#Dự đoán thuộc tính ADMET #mô hình in silico #phát triển thuốc #thống kê #phát hiện thử nghiệm #thách thức
Design and synthesis of novel β‐carboline‐bisindole hybrids as potential anticancer agentsWe are reporting a short and convenient pathway for the synthesis of novel β‐carboline‐bisindole hybrid compounds from relatively cheap and commercially available chemicals such as tryptamine, dialdehydes and indoles. These newly designed compounds can also be prepared in high yields with the tolerance of many functional groups under mild conditions. Notably, these β‐carboline‐bisindole hy... ... hiện toàn bộ
ChemMedChem -
Modelling Inhalational Anaesthetics Using Bayesian Feature Selection and QSAR Modelling MethodsAbstract The development of robust and predictive QSAR models is highly dependent on the use of molecular descriptors that contain information relevant to the property being modelled. Selection of these relevant features from a large pool of possibilities is difficult to achieve effectively. Modern Bayesian methods provide substantial advantages over co...
ChemMedChem - Tập 5 Số 8 - Trang 1318-1323 - 2010
Mixed‐Model QSAR at the Glucocorticoid Receptor: Predicting the Binding Mode and Affinity of Psychotropic DrugsAbstract The glucocorticoid receptor (GR) is a member of the nuclear receptor superfamily that affects immune response, development, and metabolism in target tissues. Glucocorticoids are widely used to treat diverse pathophysiological conditions, but their clinical applicability is limited by side effects. A prediction of the binding affinity toward the GR would be ... ... hiện toàn bộ
ChemMedChem - Tập 4 Số 1 - Trang 100-109 - 2009
Curcumin‐Derived Pyrazoles and Isoxazoles: Swiss Army Knives or Blunt Tools for Alzheimer's Disease?Abstract Curcumin binds to the amyloid β peptide (Aβ) and inhibits or modulates amyloid precursor protein (APP) metabolism. Therefore, curcumin‐derived isoxazoles and pyrazoles were synthesized to minimize the metal chelation properties of curcumin. The decreased rotational freedom and absence of stereoisomers was predicted to enhance affinity toward Aβ42<... ... hiện toàn bộ
ChemMedChem - Tập 3 Số 1 - Trang 165-172 - 2008
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