Simulations Plus, Inc., Lancaster, CA 93534, USA.
J Comput Aided Mol Des. 2012 Jan;26(1):29-34. doi: 10.1007/s10822-011-9504-3. Epub 2011 Dec 10.
The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models.
计算化学和化学信息学领域在推动技术发展方面面临着诸多挑战。我们在这里讨论其中三个挑战：准确估计熵对配体结合的贡献；可靠估计新分子模型预测的不确定性；以及能够有效地管理不断扩展的文献和商业数据库，以构建新模型。
