[HTML][HTML] Successful oral delivery of poorly water-soluble drugs both depends on the intraluminal behavior of drugs and of appropriate advanced drug delivery systems

BJ Boyd, CAS Bergström, Z Vinarov, M Kuentz… - European Journal of …, 2019 - Elsevier
Poorly water-soluble drugs continue to be a problematic, yet important class of
pharmaceutical compounds for treatment of a wide range of diseases. Their prevalence in …

[HTML][HTML] Computational methods in drug discovery

SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

The next era: deep learning in pharmaceutical research

S Ekins - Pharmaceutical research, 2016 - Springer
Over the past decade we have witnessed the increasing sophistication of machine learning
algorithms applied in daily use from internet searches, voice recognition, social network …

[HTML][HTML] Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and …

CAS Bergström, P Larsson - International journal of pharmaceutics, 2018 - Elsevier
In this review we will discuss recent advances in computational prediction of solubility in
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …

[HTML][HTML] Computational prediction of formulation strategies for beyond-rule-of-5 compounds

CAS Bergström, WN Charman, CJH Porter - Advanced drug delivery …, 2016 - Elsevier
The physicochemical properties of some contemporary drug candidates are moving towards
higher molecular weight, and coincidentally also higher lipophilicity in the quest for …

Equilibrium solubility measurement of ionizable drugs–consensus recommendations for improving data quality

A Avdeef, E Fuguet, A Llinàs, C Ràfols, E Bosch… - Admet and …, 2016 - hrcak.srce.hr
Sažetak This commentary addresses data quality in equilibrium solubility measurement in
aqueous solution. Broadly discussed is the “gold standard” shake-flask (SF) method used to …

Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcus aureus

AK Verma, SF Ahmed, MS Hossain… - Journal of …, 2022 - Taylor & Francis
Abstract Methicillin-Resistant Staphylococcus aureus (MRSA), a pathogenic bacterium that
causes life-threatening outbreaks such as community-onset and nosocomial infections as …

Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design

T Róg, M Girych, A Bunker - Pharmaceuticals, 2021 - mdpi.com
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Simulation models for prediction of bioavailability of medicinal drugs—the interface between experiment and computation

ME Soliman, AT Adewumi, OB Akawa, TI Subair… - AAPS …, 2022 - Springer
The oral drug bioavailability (BA) problems have remained inevitable over the years,
impairing drug efficacy and indirectly leading to eventual human morbidity and mortality …

Validation of dissolution testing with biorelevant media: an OrBiTo study

J Mann, J Dressman, K Rosenblatt… - Molecular …, 2017 - ACS Publications
Dissolution testing with biorelevant media has become widespread in the pharmaceutical
industry as a means of better understanding how drugs and formulations behave in the …