1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Bourne PE (2000) The protein data bank. Nucl Acids Res 28:235–242. www.rcsb.org
2. Case DA, Ben-Shalom IY, Brozell SR, Cerutti DS, Cheatham TE III, Cruzeiro VWD, Darden TA, Duke RE, Ghoreishi D, Gilson MK, Gohlke H, Goetz AW, Greene D, Harris R, Homeyer N, Huang Y, Izadi S, Kovalenko A, Kurtzman T, Lee TS, LeGrand S, Li P, Lin C, Liu J, Luchko T, Luo R, Mermelstein DJ, Merz KM, Miao Y, Monard G, Nguyen C, Nguyen H, Omelyan I, Onufriev A, Pan F, Qi R, Roe DR, Roitberg A, Sagui C, Schott-Verdugo S, Shen J, Simmerling CL, Smith J, SalomonFerrer R, Swails J, Walker RC, Wang J, Wei H, Wolf RM, Wu X, Xiao L, York DM, Kollman PA (2018) AMBER 2018. University of California, San Francisco
3. Cheng F, Li W, Zhou Y, Shen J, Wu Z, Liu G, Tang Y (2012) AdmetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties
4. de Azevedo Jr WF, Canduri F, de Oliveira JS, Basso LA, Palma MS, Pereira JH, Santos DS (2002) Molecular model of shikimate kinase from MTB. Biochem Biophys Res Commun 295:142e8
5. DeLano WL (2002) The PyMOL user’s manual. San Carlos, DeLano Scientific, p 452