3dSS: 3D structural superposition

Comparison of 2D Similarity and 3D Superposition. Application to Searching a Conformational Drug Database

In a database of about 2000 approved drugs, represented by 10(5) structural conformers, we have performed 2D comparisons (Tanimoto coefficients) and 3D superpositions. For one class of drugs the correlation between structural resemblance and similar action was analyzed in detail. In general Tanimoto coefficients and 3D scores give similar results, but we find that 2D similarity measures neglect...

Dynamic Analysis of Linear Structural Systems with Nonlinear Vibrating Isolators Using Mode Superposition Method

Dynamic Analysis of Linear Structural Systems with Nonlinear Vibrating Isolators Using Mode Superposition Method

3D-Fun: predicting enzyme function from structure

The 'omics' revolution is causing a flurry of data that all needs to be annotated for it to become useful. Sequences of proteins of unknown function can be annotated with a putative function by comparing them with proteins of known function. This form of annotation is typically performed with BLAST or similar software. Structural genomics is nowadays also bringing us three dimensional structure...

Point Dose Measurement for Verification of Treatment Planning System using an Indigenous Heterogeneous Pelvis Phantom for Clarkson, Convolution, Superposition, and Fast Superposition Algorithms

Background: Nowadays, advanced radiotherapy equipment includes algorithms to calculate dose. The verification of the calculated doses is important to achieve accurate results. Mostly homogeneous dosimetric phantoms are available commercially which do not mimic the actual patient anatomy; therefore, an indigenous heterogeneous pelvic phantom mimicking actual human pelvic region has been used to ...