| An Automated force field Topology Builder (ATB) and repository: version 1.0 AK Malde, L Zuo, M Breeze, M Stroet, D Poger, PC Nair, C Oostenbrink, ... Journal of Chemical Theory and Computation 7 (12), 4026-4037, 2011 | 893 | 2011 |
| Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies KB Koziara, M Stroet, AK Malde, AE Mark Journal of computer-aided molecular design 28 (3), 221-233, 2014 | 311 | 2014 |
| Synthesis, anti-tuberculosis activity, and 3D-QSAR study of 4-(adamantan-1-yl)-2-substituted quinolines A Nayyar, V Monga, A Malde, E Coutinho, R Jain Bioorganic & medicinal chemistry 15 (2), 626-640, 2007 | 157 | 2007 |
| Charge group partitioning in biomolecular simulation S Canzar, M El-Kebir, R Pool, K Elbassioni, AK Malde, AE Mark, ... Journal of Computational Biology 20 (3), 188-198, 2013 | 119 | 2013 |
| Pharmacophore modeling in drug discovery and development: an overview SA Khedkar, AK Malde, EC Coutinho, S Srivastava Medicinal Chemistry 3 (2), 187-197, 2007 | 99 | 2007 |
| Synthesis, anti-tubercular activity and 3D-QSAR study of coumarin-4-acetic acid benzylidene hydrazides A Manvar, A Malde, J Verma, V Virsodia, A Mishra, K Upadhyay, ... European journal of medicinal chemistry 43 (11), 2395-2403, 2008 | 89 | 2008 |
| 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents A Nayyar, A Malde, R Jain, E Coutinho Bioorganic & medicinal chemistry 14 (3), 847-856, 2006 | 86 | 2006 |
| Synthesis, anti-tuberculosis activity, and 3D-QSAR study of ring-substituted-2/4-quinolinecarbaldehyde derivatives A Nayyar, A Malde, E Coutinho, R Jain Bioorganic & medicinal chemistry 14 (21), 7302-7310, 2006 | 83 | 2006 |
| A dynamic pharmacophore drives the interaction between Psalmotoxin-1 and the putative drug target acid-sensing ion channel 1a NJ Saez, M Mobli, M Bieri, IR Chassagnon, AK Malde, R Gamsjaeger, ... Molecular pharmacology 80 (5), 796-808, 2011 | 81 | 2011 |
| Automated topology builder version 3.0: prediction of solvation free enthalpies in water and hexane M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark Journal of chemical theory and computation 14 (11), 5834-5845, 2018 | 66 | 2018 |
| 3D-QSAR studies on thieno [3, 2-d] pyrimidines as phosphodiesterase IV inhibitors AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde Bioorganic & medicinal chemistry letters 13 (8), 1403-1408, 2003 | 63 | 2003 |
| Synthesis and cyclooxygenase-2 inhibiting property of 1, 5-diarylpyrazoles with substituted benzenesulfonamide moiety as pharmacophore: preparation of sodium salt for … M Pal, M Madan, S Padakanti, VR Pattabiraman, S Kalleda, A Vanguri, ... Journal of medicinal chemistry 46 (19), 3975-3984, 2003 | 62 | 2003 |
| Electron delocalization in aminoguanidine: a computational study PV Bharatam, P Iqbal, A Malde, R Tiwari The Journal of Physical Chemistry A 108 (47), 10509-10517, 2004 | 47 | 2004 |
| Comparative molecular field analysis (CoMFA) of phthalazine derivatives as phosphodiesterase IV inhibitors AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde Bioorganic & medicinal chemistry letters 13 (15), 2473-2479, 2003 | 46 | 2003 |
| 3D-QSAR studies of indole derivatives as phosphodiesterase IV inhibitors AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde European journal of medicinal chemistry 38 (11-12), 975-982, 2003 | 44 | 2003 |
| Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands PA Datar, SA Khedkar, AK Malde, EC Coutinho Journal of computer-aided molecular design 20 (6), 343-360, 2006 | 41 | 2006 |
| Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes AK Malde, AE Mark Journal of computer-aided molecular design 25 (1), 1-12, 2011 | 32 | 2011 |
| Missing fragments: detecting cooperative binding in fragment-based drug design PC Nair, AK Malde, N Drinkwater, AE Mark ACS medicinal chemistry letters 3 (4), 322-326, 2012 | 28 | 2012 |
| Design of inhibitors of the MurF enzyme of Streptococcus pneumoniae using docking, 3D-QSAR, and de novo design SA Khedkar, AK Malde, EC Coutinho Journal of chemical information and modeling 47 (5), 1839-1846, 2007 | 25 | 2007 |
| A comprehensive analysis of the thermodynamic events involved in ligand–receptor binding using CoRIA and its variants J Verma, VM Khedkar, AS Prabhu, SA Khedkar, AK Malde, EC Coutinho Journal of Computer-Aided Molecular Design 22 (2), 91-104, 2008 | 24 | 2008 |
