MolPrime+

January 3, 2019

Upgraded to latest iOS version.

February 5, 2018

Maintenance release.

November 13, 2017

Upgraded to iOS 11.

September 12, 2015

Maintenance release.

February 3, 2015

Model calculation now includes prepackaged Bayesian models for predicting properties (probabilistic): water solubility, Lipinski probelikeness, KCNQ and hERG avoidance, activity vs. Chagas disease, Bubonic plague, Malaria and Tuberculosis.

January 22, 2015

Property calculation has been redesigned: all structure-based properties are now calculated within the app itself, rather than calling out to a webservice. These are shown as a preview when opening the main menu buttons, as well as in a fullscreen mode. Properties include simple scalars such as molecular formula/weight, rotatable bonds, H-bonding donors/acceptors, and harder-to-calculate properties such as log P. Stereocentres (R/S and E/Z) are calculated and shown visually as a molecular overlay. Tautomers are calculated and shown as a collection, with affect atoms highlighted, and stereocentres ambiguated as appropriate. Atomic valence violations (e.g. tetravalent neutral nitrogen atoms) are shown with a visual overlay. Mass distributions are calculated and shown, with exact mass included. PAINS filters are determined, and shown as atomic overlays, for structures that are likely frequent hitters for drug screening programmes.

January 12, 2015

New calculated property preview: the main menu context view now shows calculated properties in a mini side-scrolling view. Also, calculation of PAINS filters (for assay frequent hitters) is calculated within the app. Sketcher improvements and bugfixes.

November 12, 2014

Improved the integrated sketcher tooltips.

October 19, 2014

Bug fixes.

September 30, 2014

Upgraded to iOS 8, and the new iPhone 6 form factors.