TY  - RPRT
U1  - Arbeitspapier
A1  - Kirschner, Karl N.
A1  - Razzaq, Javed
A1  - Berrendorf, Rudolf
A1  - Heiden, Wolfgang
T1  - Conformations and three-dimensional structures of selected SARS-CoV-2 drug candidates
T2  - ChemRxiv
N2  - Quantum mechanical theories are used to search and optimized the conformations of proposed small molecule candidates for treatment of SARS-CoV-2. These candidate compounds are taken from what is reported in the news and in other pre-peer-reviewed literature (e.g. ChemRxiv, bioRxiv). The goal herein is to provided predicted structures and relative conformational stabilities for selected drug and ligand candidates, in the hopes that other research groups can make use of them for developing a treatment.
KW  - SARS-CoV-2
KW  - conformations
KW  - Relative Energies
KW  - optimized geometries
KW  - drugs
KW  - small molecule
KW  - Hydroxychloroquine
KW  - Eriodictyol
KW  - Silmitasertib
KW  - Valproic acid
KW  - Chloroquine
UN  - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-48776
UR  - https://github.com/karlkirschner/SARS-CoV-2-3D-Structures
SN  - 2573-2293
SS  - 2573-2293
U6  - https://doi.org/10.26434/chemrxiv.12058959
DO  - https://doi.org/10.26434/chemrxiv.12058959
SP  - 1
EP  - 7
PB  - American Chemical Society ACS
ET  - 4
ER  -