Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"retrosynthesis"”.
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Scalable Model for Reaction Outcome Prediction and One-step Retrosynthesis with a Graph-to-Sequence Architecture
… performance on existing benchmarks for both retrosynthesis and reaction outcome prediction.
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Efforts toward an enantioselective total synthesis of (–)-oxazolomycin B and simplified chemical probes for proteomics studies; pharmacophore-directed retrosynthesis applied to gracilin A : simplified bioactive derivatives.
… the recent adoption of a pharmacophore-directed retrosynthesis strategy, we sought an efficient, modular synthesis of the intricate spiro-βlactone γ-lactam core of the oxazolomycins that would allow the construction of simplified derivatives bearing terminal alkynes. A small series …
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Enabling Starting Material-Oriented Strategies in Computer-Aided Synthesis Planning With a Bidirectional Search Algorithm
Retrosynthesis, in which one proposes a reaction pathway towards a target molecule from simpler starting materials, is a fundamental task in synthetic chemistry. Current computational search methods assume the sufficiency of reaching arbitrary building blocks but fail to address the common …
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Pharmacophore-directed retrosynthesis (PDR) and Density functional theory studies applied to the potent ion channel inhibitor waixenicin A : synthetic studies toward a more stable salarin C congener, thia-salarin C, through the lens of PDR.
… proposed pharmacophore. Pharmacophore-directed retrosynthesis (PDR) was also applied to WaixA leading to the design and synthesis of a series of monocyclic derivatives bearing the proposed pharmacophore. The ability of these highly simplified WaixA derivatives to exert inhibitory effects on …
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Studies towards the total synthesis of labiatin A
… involving metal carbenoids is described. A retrosynthesis of labiatin A involving the use of two metal-carbenoid transformations- intramolecular C-H insertion reaction and oxonium ylide formation followed by [2,3]-sigmatropic rearrangement- is presented. In Chapter II, the successful …
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Probabilistic machine learning algorithms for molecule discovery
… 6) uses a novel probabilistic formulation of the retrosynthesis problem to estimate whether a molecule can be synthesized, and thereby determine whether it should be considered by Bayesian optimisation. Together, these algorithms form a suite of tools which could be used to discover new molecules …
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The synthesis of novel indazole alkaloids with potential medicinal properties.
… on heating in glacial acid, PPA, DMF and xylene. Retrosynthesis of Nigellidine required trimethoxyphenyl 4-benzyloxyphenyl ketone 53 as a starting material which failed by Friedel-Crafts acylation of 1,3,5-trimethoxybenzene with 4-benzyloxybenzoyl chloride. 2,4,6-Trimethoxy benzaldehyde and …
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Strategies and Tactics for the Synthesis of Polycyclic Alkaloids
… of <italic>Securinega</italic> alkaloids, a retrosynthesis was devised that proposes a novel intramolecular cyclization approach of an ynal and ketone to deliver the bridging butenolide moiety of these natural products. The development of this reaction and its application toward the synthesis …
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Synthetic Studies Towards the Crisamicins
… based on the actinorhodin skeleton. The retrosynthesis that was adopted (see Scheme 1.47, page 59) required the initial preparation of a key bis-naphthoquinone 1.267 which in turn is available from bisnaphthalene 1.268 that bears acetyl groups at C-7 and C-7’. Initial work concentrated on …
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Retrosynthese von Perlmutt
In dieser Arbeit ist es gelungen, die Bedeutung physikalisch-chemischer Mechanismen in der Biomineralisation gegenüber der bisher angenommenen Dominanz spezifischer biomolekularer Erkennungsmechanismen aufzuzeigen. Dazu wurden drei Ansätze verfolgt: Zum einen wurden Studien zur …
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Machine Learning Methods for Modeling Synthesizable Molecules
The search for new molecules often involves cycles of design-make-test-analyze steps, where new molecules are designed, synthesized in a lab, tested, and then analyzed to inform what is to be designed next. This thesis proposes new machine learning (ML) methods to augment chemists in the design and …
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Studies Towards a Second-Generation Synthesis of the Aplyronines
The aplyronines are a family of 24-membered macrolides of polyketide origin, isolated from the Japanese sea hare Aplysia kurodai. They exhibit an exceptional biological activity profile, acting through an actin and tubulin dual-targeting mechanism, with subnanomolar growth inhibitory potency …