Analysing molecular polar surface descriptors to predict blood-brain barrier permeation

Sergey Shityakov, Winfried Neuhaus, Thomas Dandekar, +1

International Journal of Computational Biology and Drug Design

Structural assessment of the effects of Amino Acid Substitutions on protein stability and protein protein interaction

Shaolei Teng, Anand Srivastava, Charles E. Schwartz, +2

International Journal of Computational Biology and Drug Design

A new iterative method to reduce workload in systematic review process

Siddhartha Jonnalagadda, Diana B. Petitti

International Journal of Computational Biology and Drug Design

EngineeringSystematic Literature StudyIntelligent Information RetrievalCorpus LinguisticsSystematic Review Process +23

Discovering a potent small molecule inhibitor for gankyrin using de novo drug design approach

Prasoon Kumar Thakur, Md. Imtaiyaz Hassan

International Journal of Computational Biology and Drug Design

Drug TargetChemoprevention StrategyMedicinal ChemistryDrug DesignAnti-cancer Agent +16

Generic strategies for chemical space exploration

Jakob L. Andersen, Christoph Flamm, Daniel Merkle, +1

International Journal of Computational Biology and Drug Design

EngineeringChemical AnalysisComputational ChemistryChemistryGeneric Strategies +17

Axonal transport analysis using Multitemporal Association Tracking

Mark Winter, Cheng Fang, Gary Banker, +2

International Journal of Computational Biology and Drug Design

EngineeringMachine LearningMultitemporal Association TrackingSpatiotemporal OrganizationNetwork Analysis +18

Multidrug resistance protein P-gp interaction with nanoparticles (fullerenes and carbon nanotube) to assess their drug delivery potential: a theoretical molecular docking study

Sergey Shityakov, Carola Y. Förster

International Journal of Computational Biology and Drug Design

Prediction of riboswitch as a potential drug target and design of its optimal inhibitors for Mycobacterium tuberculosis

Somdutt Mujwar, Kamal Raj Pardasani

International Journal of Computational Biology and Drug Design

Drug TargetM. Tuberculosis BacteriaPotential Drug TargetAntimicrobial ChemotherapyDrug Resistance +15

Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR

Somdutt Mujwar, Kamal Shah, Jeetendra Kumar Gupta, +1

International Journal of Computational Biology and Drug Design

Medicinal ChemistryPharmaceutical ScienceBiochemistryMedicineNatural Sciences +8

In-silico analysis of riboswitch of Nocardia farcinica for design of its inhibitors and pharmacophores

Amritpreet Kaur, Somdutt Mujwar, Neeru Adlakha

International Journal of Computational Biology and Drug Design