1,721,033 research outputs found
PCA fitter CMSSW version for L! track Finding
No full textPCA fitter integrated into CMSSW (CMS Offline Software
MoKa
No full textAccurate pKa prediction and automatic structure modification is critical for many computational chemistry methods which are strongly dependent on the tautomerization and protonation state of the structures, including docking, binding affinity estimation, QSAR and ADME modelling, and metabolism prediction.
MoKa implements a novel approach [1] for in-silico computation of pKa values; trained using a very diverse set of more than 25000 pKa values, it provides accurate and fast calculations using an algorithm based on descriptors derived from GRID molecular interaction fields
Kibitzer
No full textan automatic and expert tool to expand the MoKa internal database with a corporate database of pKa value
fixpdb
No full textA compiutational procedure for filtering PDB files based also on a PDB residues dictionar
libtaut/tauthor
No full textA computational procedure for the enumeration of tautomers and the estimation of
their stability in the aqueous medium solution
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