Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Christoph Loschen"'
Publikováno v:
Journal of Computer-Aided Molecular Design. 34:385-392
Within the framework of the 6th physical property blind challenge (SAMPL6) the authors have participated in predicting the octanol-water partition coefficients (logP) for several small drug like molecules. Those logP values where experimentally known
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd590281b360c8661fcb89ac6ab0e98a
https://doi.org/10.1007/s10822-019-00259-z
https://doi.org/10.1007/s10822-019-00259-z
Autor:
Andreas Klamt, Christoph Loschen
Publikováno v:
Crystal Growth & Design. 18:5600-5608
Several solid–liquid ternary phase diagrams consisting of an active ingredient, an excipient (coformer), and a solvent have been computed by means of density functional theory and COSMO-RS solvation thermodynamics. In all these ternary systems, coc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44dc21414a31044a33eef834f08e0ec1
https://doi.org/10.1021/acs.cgd.8b00923
https://doi.org/10.1021/acs.cgd.8b00923
Publikováno v:
Chemical Engineering in the Pharmaceutical Industry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e88a8805f33cb85086ca752044bcdaac
https://doi.org/10.1002/9781119600800.ch20
https://doi.org/10.1002/9781119600800.ch20
Autor:
Christoph Loschen, Andreas Klamt
Publikováno v:
Pharmaceutical Research. 33:2794-2804
Solvates are mainly undesired by-products during the pharmaceutical development of new drugs. In addition, solvate formation may also distort solubility measurements. The presented study introduces a simple computational approach that allows for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::479fcd151a861d39341f961579c52f98
https://doi.org/10.1007/s11095-016-2005-2
https://doi.org/10.1007/s11095-016-2005-2
Autor:
Christoph Loschen
An approach based on machine-learning is presented that is able to identify chemical bond types such as single, double, triple and aromatic bonds based on spatial atomic coordinates only, as provided for example from quantum chemical calculations or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9967dfccd53ab849b8076b8da9b319f
https://doi.org/10.26434/chemrxiv.7403630.v2
https://doi.org/10.26434/chemrxiv.7403630.v2
Autor:
Christoph Loschen, Andreas Klamt
Publikováno v:
Journal of Pharmacy and Pharmacology. 67:803-811
Objectives The fact that novel drug candidates are becoming increasingly insoluble is a major problem of current drug development. Computational tools may address this issue by screening for suitable solvents or by identifying potential novel cocryst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77fc446c6eeed6981627d36cfc30858c
https://doi.org/10.1111/jphp.12376
https://doi.org/10.1111/jphp.12376
New Developments in Prediction of Solid-State Solubility and Cocrystallization Using COSMO-RS Theory
Autor:
Andreas Klamt, Christoph Loschen
Publikováno v:
Computational Pharmaceutical Solid State Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2573528e025631ff44bef20bfe1b8d6c
https://doi.org/10.1002/9781118700686.ch9
https://doi.org/10.1002/9781118700686.ch9
Autor:
Christoph Loschen, Andreas Klamt
Publikováno v:
Industrial & Engineering Chemistry Research. 51:14303-14308
We present a novel, simpler to use modification of the standard COSMO-RS solubility prediction scheme which in addition can achieve higher accuracy by the usage of multiple experimental reference solubilities. When only one reference solvent is used,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::418389d65fbbdbd37eedc5af7b6df3f1
https://doi.org/10.1021/ie3023675
https://doi.org/10.1021/ie3023675
Publikováno v:
Macromolecules. 43:9674-9681
A scale-bridging study of first-principles calculations and kinetic modeling has been carried out to investigate anionic and zwitterionic chain polymerizations. On the example of the industrially r...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f24935945917b59eb892628bb4d9104
https://doi.org/10.1021/ma1017583
https://doi.org/10.1021/ma1017583
Publikováno v:
Journal of Catalysis. 266:59-63
Carbon deposits originated from side organic reactions are known to strongly affect the performance of metal catalysts. Quite unexpectedly, the C atoms have been recently found to act favorably and to lead to the enhancement of the catalyst performan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::686c2a770cdadce956ec23aae0bf7e24
https://doi.org/10.1016/j.jcat.2009.05.010
https://doi.org/10.1016/j.jcat.2009.05.010