Computational Chemistry can have a major impact on all stages of the drug discovery process, whether it be providing small desktop tools to enable scientists to access information more easily, calculation of physicochemical properties, virtual screening, structure-based design, QSAR analysis of both the desired target but also off-target activities.

Computer modeling can quite successfully compete with experimental methods in the quantum and computational chemistry, as well as molecular dynamics, and currently there are many open-source and proprietary program solutions for the investigation of nature and various properties of different molecules and periodic chemical systems such as nanotubes, surfaces and films, polymers, and crystalline solids.

On-line software includes:

ALOGPS is the most accurate program to predict lipophilicity and aqueous solubility of molecules

ASNN calculates highly predictive non-linear neural network models

E-BABEL is molecular structure information interchange hub

PNN produces clearly interpretable analytical non-linear models

PCLIENT generates more than 3000 descriptors

E-DRAGON calculates DRAGON molecular indices

PLS implements original two-step descriptors selection procedure

UFS produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity

Computational models and algorithms have been used worldwide. Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. There are a huge number of tools available, here we will display some of the tools and related tutorials to provide useful references. The focus is on tools that a medicinal chemist or biologist might use.

• MSD Calculation Tutorial