pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Keywords

Pharmacokinetics, Chemistry, Toxicity, Attrition, Graph

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• A synergistic investigation of azo-thiazole derivatives incorporating thiazole moieties: a comprehensive exploration of their synthesis, characterization, computational insights, solvatochromism, and multimodal biological activity assessmentSimon van den Berg — 2023
• Efficient, large-scale synthesis and preclinical studies of MRS5698, a highly selective A3 adenosine receptor agonist that protects against chronic neuropathic painDilip K. Tosh, Janak Padia, Daniela Salvemini — 2015
• Synthesis and Preliminary Evaluation of N-Oxide Derivatives for the Prevention of Atherothrombotic EventsL. Rosseto, Maria E. Pires, Aylime Castanho Bolognesi Melchior — 2015
• Indolyl-3-ethanone-α-thioethers: A promising new class of non-toxic antimalarial agents.Archibald L. Svogie, Michelle Isaacs, Heinrich C. Hoppe — 2016
• DESIGN, IN-SILICO DOCKING AND PREDICTIVE ADME PROPERTIES OF SOME THIAZOLIDINE-2, 4-DIONES DERIVATIVES AS PPARγ MODULATORSSabina Yasmin, Venkatesan Jayaprakash — 2016
• Exploration of Novel Human Tyrosinase Inhibitors by Molecular Modeling, Docking and Simulation StudiesMubashir Hassan, Zaman Ashraf, Qamar Abbas — 2016
• Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study.Enza Lacivita, Sabina Podlewska, Luisa Speranza — 2016
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• Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screeningRong Guo, Yuan Zhang, Xiao Li — 2016
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• Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitorsRaju Bathini, Sree Kanth Sivan, Sabiha Fatima — 2016
• Discovery and development of natural product oridonin-inspired anticancer agentsYe Ding, Chunyong Ding, Na Ye — 2016
• Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor AntagonistsAnna Junker, R. Balasubramanian, Antonella Ciancetta — 2016
• mCSM-lig: quantifying the effects of mutations on protein-small molecule affinity in genetic disease and emergence of drug resistanceDouglas E. V. Pires, Tom L. Blundell, David B. Ascher — 2016
• Variation in Human Cytochrome P-450 Drug-Metabolism Genes: A Gateway to the Understanding of Plasmodium vivax RelapsesAna Carolina Rios Silvino, Gabriel Luíz Costa, Flávia Carolina Faustino de Araújo — 2016
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• Using Big Data to Discover Diagnostics and Therapeutics for Gastrointestinal and Liver DiseasesBenjamin Wooden, Nicolas Goossens, Yujin Hoshida — 2016

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