Pyvorin for Drug Discovery

Molecular Docking Scoring

Score protein-ligand poses with compiled force-field calculations.

def vdw_score(coords1, coords2, radii):
    total = 0.0
    for i in range(len(coords1)):
        for j in range(len(coords2)):
            dx = coords1[i][0] - coords2[j][0]
            dy = coords1[i][1] - coords2[j][1]
            dz = coords1[i][2] - coords2[j][2]
            r = (dx*dx + dy*dy + dz*dz) ** 0.5
            sigma = radii[i] + radii[j]
            total += 4 * ((sigma/r)**12 - (sigma/r)**6)
    return total

Compound Screening

Filter millions of compounds by Lipinski rules and ADMET properties.

QSAR Modelling

Quantitative structure-activity relationship prediction.