Sökning: "in silico modeling"

Visar resultat 11 - 15 av 34 avhandlingar innehållade orden in silico modeling.

1. 11. Confidence Predictions in Pharmaceutical Sciences

   Författare :Staffan Arvidsson McShane; Ola Spjuth; Wesley Schaal; Lars Carlsson; Ernst Ahlberg; Stefan Kramer; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; machine learning; QSAR; Conformal prediction; Venn-ABERS; Probabilistic machine learning; Machine learning; Maskininlärning; Farmaceutisk vetenskap; Pharmaceutical Science;

   Sammanfattning : The main focus of this thesis has been on Quantitative Structure Activity Relationship (QSAR) modeling using methods producing valid measures of uncertainty. The goal of QSAR is to prospectively predict the outcome from assays, such as ADMET (Absorption, Distribution, Metabolism, Excretion), toxicity and on- and off-target interactions, for novel compounds. LÄS MER

3. 12. Computational and Experimental Models for the Prediction of Intestinal Drug Solubility and Absorption

   Författare :Christel A. S. Bergström; Per Artursson; Han van de Waterbeemd; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutics; aqueous drug solubility; melting point; intestinal drug permeability; pH-dependent solubility; multivariate data analysis; molecular descriptors; molecular surface area; in silico modeling; drug absorption; Galenisk farmaci; Pharmaceutics; Galenisk farmaci;

   Sammanfattning : New effective experimental techniques in medicinal chemistry and pharmacology have resulted in a vast increase in the number of pharmacologically interesting compounds. However, the number of new drugs undergoing clinical trial has not augmented at the same pace, which in part has been attributed to poor absorption of the compounds. LÄS MER

4. 13. Quantum chemical modeling of enzymatic reactions : applications to the tautomerase superfamily

   Författare :Robin Sevastik; Fahmi Himo; Margaretha Blomberg; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

   Sammanfattning : In this thesis, quantum chemical methods are used to investigate enzymatic reaction mechanisms. The Density functional theory, in particular the hybrid B3LYP functional, is used to model two enzymes belonging to the tautomerase superfamily; 4-Oxalocrotonate Tautomerase (4-OT) and cis-Chloroacrylic Acid Dehalogenase (cis-CAAD). LÄS MER

5. 14. Characterization of stress-inducible short-chain dehydrogenases/reductases (SDR) in plants : study of a novel small protein family from Pisum sativum (pea)

   Författare :Nikolai Scherbak; Åke Strid; Jan Rydström; Örebro universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell biology; Biology; Biologi; Biology; Biologi;

   Sammanfattning : In pea (Pisum sativum), the short-chain alcohol dehydrogenase-like protein (SAD) gene family consists of at least three members (SAD-A, -B, and -C). The SAD genes are transiently expressed in plants after short exposures to ultraviolet-B radiation, which in turn leads to formation of SAD protein in leaf and stem tissue upon prolonged irradiation. LÄS MER

7. 15. Engineering synthetic pathways for adipic acid biosynthesis

   Författare :Jae Ho Shin; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; LANTBRUKSVETENSKAPER; AGRICULTURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; metabolic engineering; cell factory; Corynebacterium glutamicum; L-lysine; GC MS; lignocellulose; adipic acid; benzoic acid; pathway engineering; muconic acid; cultivation; analytical chemistry; in silico docking;

   Sammanfattning : Utilization of petroleum in consumer product manufacturing is causing irreversible environmental damage. Its impact on land, sea, and air calls for the development of more sustainable technologies based on the use of renewable materials such as lignocellulosic biomass and its conversion into platform chemicals. LÄS MER