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Research and educational use only. Not medical advice.
The content on insilicobench.com covers computational methods used in early-stage drug discovery research: molecular docking, molecular dynamics, free energy estimation and in-silico ADMET prediction. It is written for students, researchers and professionals in chemistry, biochemistry and related fields.
Not medical advice
Nothing on this site is medical, pharmaceutical or clinical advice. Discussing a compound, target or disease does not mean that a compound is safe, effective or suitable for any use in humans or animals. Never use information from this site to make health decisions. Consult a qualified healthcare professional instead.
Computational predictions are hypotheses
Docking scores, simulated binding modes, MM-PBSA energies and ADMET predictions are models with known limitations. They are useful for generating and prioritising hypotheses, and they must be validated experimentally. Typical docking scoring functions, for example, have errors of several kcal/mol, and end-point free energy methods often rank compounds better than they predict absolute affinities.
Accuracy
Tutorials are checked against the software versions stated on each page, and the browser tools are unit-tested. Software changes, though, and mistakes happen. Always check results against the official documentation and the primary literature. Reports of errors are welcome on the contact page.
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InSilicoBench is an independent site. It is not affiliated with or endorsed by the developers of GROMACS, AutoDock Vina, AmberTools, CHARMM, Open Babel, RDKit or gmx_MMPBSA.