SwePub
Sök i SwePub databas

  Utökad sökning

Träfflista för sökning "WFRF:(Minidis Alexander) "

Sökning: WFRF:(Minidis Alexander)

  • Resultat 1-4 av 4
Sortera/gruppera träfflistan
   
NumreringReferensOmslagsbildHitta
1.
  • Huerta, Fernando, et al. (författare)
  • Machine Learning to Reduce Reaction Optimization Lead Time : Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions
  • Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
    • To date, optimizing reactions let alone predicting the outcome (yield) of known reactions requires expert knowledge and can at best be obtained by computationally complex and expensive modelling. The present investigation tests if machine learning represents a viable approach for predicting a model reaction outcome that could be put into daily production. A prerequisite was replacing advanced scripting techniques with a more approachable data science platform such as Knime®. The Palladium catalyzed Suzuki-Miyaura, Negishi and Buchwald-Hartwig reactions were selected for a classification model of high/low yielding outcome combined with a selection of reaction conditions stemming from a commercial database. Here we present preliminary results of a random forest-based classification model using readily calculated standard medicinal chemistry descriptors from substrates and products yielded high ROC AUC of up to 96%. The descriptors used in the model do not convey anything about the reactivity, only 1D- and 2D- structural information, and performed equal or better than fingerprints, both in terms of prediction and computational requirements. One of the major challenges was the quality of the data and its subsequent curation.
  •  
2.
  • Sehgelmeble, Fernando, et al. (författare)
  • Sulfonimidamides as Sulfonamides Bioisosteres : Rational Evaluation through Synthetic, in Vitro, and in Vivo Studies with γ-Secretase Inhibitors
  • 2012
  • Ingår i: ChemMedChem. - : Wiley. - 1860-7179 .- 1860-7187. ; 7:3, s. 396-399
  • Tidskriftsartikel (refereegranskat)abstract
    • The proof of the pudding: A proof-of-concept study using γ-secretase inhibitors as a model has shown that sulfonimidamides act as bioisosteres for sulfonamides. Detailed in vitro and in vivo profiling reveal that the sulfonimidamide motif imparts desirable properties such as decreased lipophilicity and plasma protein binding, accompanied by increased solubility. Our data support a wider use of this unique functional group in the design of new pharmacologically active agents.
  •  
3.
  • Shi, Ziyi, et al. (författare)
  • Continuous catalytic pyrolysis of biomass using a fluidized bed with commercial-ready catalysts for scale-up
  • 2023
  • Ingår i: Energy. - : Elsevier Ltd. - 0360-5442 .- 1873-6785. ; 273
  • Tidskriftsartikel (refereegranskat)abstract
    • The use of catalytic fast pyrolysis (CFP) of biomass to produce high-quality bio-oils as potential substitutes for conventional fuels plays an essential role in the decarbonization of the world. In this study, continuous CFP tests of sawdust using three commercial-ready catalysts were performed. The overall objective is to screen appropriate catalysts and catalyst loading amounts for further commercialization and upgrading by evaluating the quality of the organic fraction bio-oils and clarifying the relationship between the hydrogen-to-carbon atomic effective (H/Ceff) ratio and bio-oil yield. The results displayed that, owing to a cracking effect of the catalyst, all catalytic cases had higher H/Ceff ratios and larger relative area percentages of hydrocarbons determined by NMR. Thermogravimetric analysis reveals that, compared to non-catalytic bio-oils, catalytic bio-oils showed more distillates in the diesel range. Increasing the catalyst-loading amount also showed the same effect. Overall, all bio-oil products from catalytic cases had H/Ceff ratios higher than 0.6, indicating the production of promising oil for hydrodeoxygenation. By analyzing and fitting the data from this work and comparing with the literature, it could be concluded that its yield would decrease as the bio-oil product quality increases (the H/Ceff ratios increase). © 2023 The Authors
  •  
4.
  • Wensbo, David, et al. (författare)
  • Preparation of five-membered heterocyclic compounds as mGluR5 receptor antagonists.
  • 2004
  • Patent (populärvet., debatt m.m.)abstract
    • The present invention relates to five-membered heterocyclic compds. (shown as I; variables defined below; e.g. II), a process for their prepn. and new intermediates prepd. therein, pharmaceutical formulations contg. said compds. and to the use of said compds. in therapy, e.g. neurol., psychiatric and chronic and acute pain disorders (no data). Typical IC50 values for mGluR5 receptor antagonist activity are ≤10 μM; no values for individual compds. are given. Methods of prepn. are claimed and example prepns. and/or characterization data are included for ∼800 examples of I and intermediates. For example, [3-[3-[[[4-methyl-5-(thiophen-2-yl)-4H-[1,2,4]triazol-3-yl]sulfanyl]methyl][1,2,4]oxadiazol-5-yl]phenyl]carbamic acid tert-Bu ester was prepd. in 79% yield by condensation of 4-methyl-5-(thiophen-2-yl)-4H-[1,2,4]triazole-3-thiol with [3-(3-chloromethyl-[1,2,4]oxadiazol-5-yl)phenyl]carbamic acid tert-Bu ester in MeCN in the presence of K2CO3. For I: P = H, C3-7alkyl or a 3- to 8-membered ring contg. ≥1 atoms = C, N, O and S, which ring may optionally be fused with a 5- or 6-membered ring contg. ≥1 C, N, O and S; R1 = H, hydroxy, halo, nitro, C1-6-alkylhalo, OC1-6alkylhalo, C1-6alkyl, OC1-6alkyl, C2-6alkenyl, OC2-6alkenyl, C2-6alkynyl, OC2-6alkynyl, C0-6alkylC3-6cycloalkyl, etc. and a 5- or 6-membered ring contg. ≥1 C, N, O and S, wherein said ring may be substituted by ≥1 A. M1 = a bond, C1-3alkyl, C2-3alkenyl, C2-3alkynyl, C0-4alkyl(CO)C0-4alkyl, C0-3alkylOC0-3alkyl, C0-3alkyl(CO)NR5, C0-3alkyl(CO)NR5C0-3alkyl, C0-4-alkylNR5, C0-3alkylSC0-3alkyl, etc.; R2 = H, hydroxy, C0-6alkylcyano, oxo, NR5, NOR5, C1-4alkylhalo, halo, C1-4alkyl, etc. X1, X2 and X3 = CR, CO, N, NR, O and S; R = H, C0-3alkyl, halo, C0-3alkylOR5, C0-3-alkylNR5R6, C0-3alkyl(CO)OR5, C0-3alkylNR5R6 and C0-3alkylaryl; M2 = a bond, C1-3alkyl, C3-7cycloalkyl, C2-3alkenyl, C2-3alkynyl, C0-4alkyl(CO)C0-4alkyl, C0-3alkylOC0-3alkyl, etc.; R3 = H, hydroxy, C0-6alkylcyano, oxo, NR, NOR5, C1-4alkylhalo, halo, C1-4alkyl, etc. X4 = C0-4alkylR5, C0-4alkyl(NR5R6), C0-4-alkyl(NR5R6):N, NR5C0-4alkyl(NR5R6):N, NOC0-4alkyl, C1-4alkylhalo, C, O, SO, SO2 and S; Q is a 5- or 6-membered ring contg. ≥1 C, N, O and S, which group may optionally be fused with a 5- or 6-membered ring contg. ≥1 C, N, O and S and which fused ring may be substituted by ≥1 A. R4 = H, hydroxy, C0-6alkylcyano, oxo, NR5, NOR5, C1-4alkylhalo, halo, C1-4alkyl, OC1-4alkyl, OC0-6alkylaryl, etc. and a 5- or 6-membered ring contg. ≥1 atoms = C, N, O or S, wherein said ring may be substituted by ≥1 A; R5, R6 = H, OH, C1-6alkyl, etc.; A = H, OH, O, halo, nitro, C0-6alkylcyano, etc.; m = 0-4; and n = 0-3; addnl. details are given in the claims. [on SciFinder(R)]
  •  
Skapa referenser, mejla, bekava och länka
  • Resultat 1-4 av 4

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy