• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 89 matches

• 2017
• 
  Miki Akamatsu, Tudor I. Oprea:
  Obituary: Toshio Fujita, QSAR pioneer. J. Comput. Aided Mol. Des. 31(11): 959-960 (2017)
• 
  Mohammed Mumtaz Al-Dabbagh, Naomie Salim, Mubarak Himmat, Ali Ahmed, Faisal Saeed:
  Quantum probability ranking principle for ligand-based virtual screening. J. Comput. Aided Mol. Des. 31(4): 365-378 (2017)
• 
  Josephine Alba, Maria Jose Marcaida, Jesús Prieto, Guillermo Montoya, Rafael Molina, Marco D'Abramo:
  Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI. J. Comput. Aided Mol. Des. 31(12): 1063-1072 (2017)
• 
  Farideh Badalkhani-Khamseh, Azadeh Ebrahim-Habibi, Nasser L. Hadipour:
  Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimers. J. Comput. Aided Mol. Des. 31(12): 1097-1111 (2017)
• 
  Minkyung Baek, Woong-Hee Shin, Hwan Won Chung, Chaok Seok:
  GalaxyDock BP2 score: a hybrid scoring function for accurate protein-ligand docking. J. Comput. Aided Mol. Des. 31(7): 653-666 (2017)
• 
  Nupur Bansal, Zheng Zheng, David S. Cerutti, Kenneth M. Merz Jr.:
  On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. 31(1): 47-60 (2017)
• 
  Igor I. Baskin, Vitaly P. Solov'ev, Alexander A. Bagatur'yants, Alexandre Varnek:
  Predictive cartography of metal binders using generative topographic mapping. J. Comput. Aided Mol. Des. 31(8): 701-714 (2017)
• 
  Sankar Basu, Fredrik Söderquist, Björn Wallner:
  Proteus: a random forest classifier to predict disorder-to-order transitioning binding regions in intrinsically disordered proteins. J. Comput. Aided Mol. Des. 31(5): 453-466 (2017)
• 
  Mathias M. von Behren, Matthias Rarey:
  Ligand-based virtual screening under partial shape constraints. J. Comput. Aided Mol. Des. 31(4): 335-347 (2017)
• 
  Soumendranath Bhakat, Pär Söderhjelm:
  Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics. J. Comput. Aided Mol. Des. 31(1): 119-132 (2017)
• 
  Dhananjay Bhattacharyya, Sukanya Halder, Sankar Basu, Debasish Mukherjee, Prasun Kumar, Manju Bansal:
  RNAHelix: computational modeling of nucleic acid structures with Watson-Crick and non-canonical base pairs. J. Comput. Aided Mol. Des. 31(2): 219-235 (2017)
• 
  Nádia Melo Borges, Peter W. Kenny, Carlos Alberto Montanari, Igor M. Prokopczyk, Jean F. R. Ribeiro, Josmar R. Rocha, Geraldo Rodrigues Sartori:
  The influence of hydrogen bonding on partition coefficients. J. Comput. Aided Mol. Des. 31(2): 163-181 (2017)
• 
  Stefano Bosisio, Antonia S. J. S. Mey, Julien Michel:
  Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 31(1): 61-70 (2017)
• 
  Frank K. Brown, Edward C. Sherer, Scott A. Johnson, M. Katharine Holloway, Bradley Sherborne:
  The evolution of drug design at Merck Research Laboratories. J. Comput. Aided Mol. Des. 31(3): 255-266 (2017)
• 
  Jie Cai, Chanjuan Li, Zhihong Liu, Jiewen Du, Jiming Ye, Qiong Gu, Jun Xu:
  Predicting DPP-IV inhibitors with machine learning approaches. J. Comput. Aided Mol. Des. 31(4): 393-402 (2017)
• 
  Octav Caldararu, Martin A. Olsson, Christoph Riplinger, Frank Neese, Ulf Ryde:
  Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). J. Comput. Aided Mol. Des. 31(1): 87-106 (2017)
• 
  Han Cao, Marcus C. K. Ng, Siti Azma Jusoh, Hio Kuan Tai, Shirley W. I. Siu:
  TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers. J. Comput. Aided Mol. Des. 31(9): 855-865 (2017)
• 
  Francesca Cardamone, Federico Iacovelli, Giovanni Chillemi, Mattia Falconi, Alessandro Desideri:
  A molecular dynamics simulation study decodes the early stage of the disassembly process abolishing the human SAMHD1 function. J. Comput. Aided Mol. Des. 31(5): 497-505 (2017)
• 
  Shek Ling Chan:
  MolAlign: an algorithm for aligning multiple small molecules. J. Comput. Aided Mol. Des. 31(6): 523-546 (2017)
• 
  Gülsah Çifci, Viktorya Aviyente, E. Demet Akten, Gerald Monard:
  Assessing protein-ligand binding modes with computational tools: the case of PDE4B. J. Comput. Aided Mol. Des. 31(6): 563-575 (2017)
• 
  Ann E. Cleves, Ajay N. Jain:
  ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs. J. Comput. Aided Mol. Des. 31(5): 419-439 (2017)
• 
  Courtney E. Cox, Jeremy R. Phifer, Larissa Ferreira da Silva, Gabriel Gonçalves Nogueira, Ryan T. Ley, Elizabeth J. O'Loughlin, Ana Karolyne Pereira Barbosa, Brett T. Rygelski, Andrew S. Paluch:
  Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection. J. Comput. Aided Mol. Des. 31(2): 183-199 (2017)
• 
  Arik Dahan, Milica Markovic, Shahar Keinan, Igor Kurnikov, Aaron Aponick, Ellen M. Zimmermann, Shimon Ben-Shabat:
  Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease. J. Comput. Aided Mol. Des. 31(11): 1021-1028 (2017)
• 
  Dilyana Dimova, Jürgen Bajorath:
  Is scaffold hopping a reliable indicator for the ability of computational methods to identify structurally diverse active compounds? J. Comput. Aided Mol. Des. 31(7): 603-608 (2017)
• 
  Juan Du, Lin Liu, Li Zhong Guo, Xiaojun Yao, Jian Ming Yang:
  Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways. J. Comput. Aided Mol. Des. 31(5): 483-495 (2017)
• 
  David Fernández, Rafael Ramis, Joaquín Ortega-Castro, Rodrigo Casasnovas, Bartolomé Vilanova, Juan Frau:
  New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs. J. Comput. Aided Mol. Des. 31(7): 675-688 (2017)
• 
  Qi Gao, Yijun Wang, Jiaying Hou, Qizheng Yao, Ji Zhang:
  Multiple receptor-ligand based pharmacophore modeling and molecular docking to screen the selective inhibitors of matrix metalloproteinase-9 from natural products. J. Comput. Aided Mol. Des. 31(7): 625-641 (2017)
• 
  Yushu Ge, Marc van der Kamp, Maturos Malaisree, Dan Liu, Yi Liu, Adrian J. Mulholland:
  Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations. J. Comput. Aided Mol. Des. 31(11): 995-1007 (2017)
• 
  Samuel Genheden:
  Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models. J. Comput. Aided Mol. Des. 31(10): 867-876 (2017)
• 
  Phani Ghanakota, Heather A. Carlson:
  Comparing pharmacophore models derived from crystallography and NMR ensembles. J. Comput. Aided Mol. Des. 31(11): 979-993 (2017)

skipping 59 more matches