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List of works by Marcus Gastreich

A systematic theoretical study of molecular Si/N, B/N, and Si/B/N(H) compounds and parameterisation of a force-field for molecules and solids

Ab initio prediction of 15N‐NMR chemical shift in α‐boron nitride based on an analysis of connectivities

Automated drawing of structural molecular formulas under constraints

scientific article published in May 2004

Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities

scholarly article in Physical Review B, vol. 68 no. 9, September 2003

Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors.

scientific article published on 11 January 2017

Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications

scholarly article in Physical Review B, vol. 62 no. 5, August 2000

Indazole- and indole-5-carboxamides: selective and reversible monoamine oxidase B inhibitors with subnanomolar potency

scientific article

KnowledgeSpace - a publicly available virtual chemistry space

New Caspase-1 inhibitor by scaffold hopping into bio-inspired 3D-fragment space

scientific article published on 9 November 2017

Quantitative Structure–Property Relationships in Boron Nitrides: The 15N- and 11B Chemical Shifts

scientific article published on 01 February 2001

Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions

Reactions in the initial stage of the CVD of BN — a quantum chemical investigation

SAR by Space: Enriching Hit Sets from the Chemical Space

scientific article published on 26 August 2019

Structural Properties of [(Trichlorosilyl)amino]dichloroborane

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

scientific article published on 27 December 2011

The FlexX database docking environment--rational extraction of receptor based pharmacophores

scientific article published on 01 January 2004

The next level in chemical space navigation: going far beyond enumerable compound libraries

scientific article published on 07 March 2019

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