Applicability Domain Analysis

A Brief Introduction

Applicability Domain anlaysis The applicability domain (AD) of a model is difined as the externa of the chemical space, where a model can make a predicting with credibility. There are several approaches to find the AD, including k-nearest neighbours, probability density distrubtion, bounding ox, distance measures and kernel methods.... [Read More]

Molecular modelling

A Brief Introduction

If it is not possible to obtain the crystal structure, it is pretty common to predict the structure based on protein sequence. Protein structure prediction can be classified into two types, which are ab initio and homology protein modelling (comparative modelling). Although ab initio methods are still not accurate enough... [Read More]


In typical QSAR, the properties of the target is neglected total from the anaysis. With the advent of the genomics revolutation, things have changed radically. One of the issues in drug design is that some targets undergoes mutational changes, whcih can be seen in the resistance in antibiotics and antivral... [Read More]

Molecular docking

A Brief Introduction

When there is a crystal structure or a high-quality homology model (verified via PROCHECK or others softwares) is available for the target, it is possible to performed molecular docking. The crystal structure can be utilized in several ways. One of the ways is to investigate how a molecules might be... [Read More]